A Brief Review of the EPAs Non-Target Analysis

Collaborative Trial (ENTACT)

Miaomiao Wang, Juliet Kinyua, Junesoo ParkNon-targeted Analysis Team

Environmental Chemistry LaboratoryDepartment of Toxic Substances Control, Berkeley

March 14, 2018

Targeted Analysis: optimized methods for a group of compounds of interests Known Knowns

Suspect Screening Analysis: use built-in database to look for broader range of chemicals Known Unknowns

Unknown Analysis: compounds that might be unknown in current databases, emerging new contaminants Unknown Unknowns

Non-Targeted Analysis (NTA)

US EPA Office of Research and Development 2

Non Targeted Analysis: Exposome

Hollender J., Schymanski E.L., Singer H.P., and Lee Ferguson P.Environ. Sci. Technol. 2017, 51, 11505-11512 3

How do we compare results across labs?

Instrument used: LC/GC, TOF/Orbitrap, Ionization Sources

Chromatographic and mass spec parameters: buffer, flow, temperature, gas flow.

Data Analysis parameters: software used, extraction thresholds, data processing workflow, ..

Samples Results

4

Sobus J.R., US EPA Office of Research and Development

ENTACTEPA Non-Targeted Analysis Collaborative Trial

1. Blinded Analysis2. Unveiling of Chemicals3. Unblinded Evaluation

5

Our Goal of the Trial Study

Evaluate our data analysis workflow Finalize protocol Evaluate compound compatibility using

current non-targeted analysis system Build in house database of standards with

experimental and advanced information based on analysis results

6

ENTACT Samples10 Standard Mixtures+ Blank

9 Sample Extracts and Blank

1. Blank2. Extract 13. Extract 2

7

Each matrix has

Brief Analysis Procedures

Agilent 1290 UPLC-6550 QTOF

Dilute Standard mix samples 1/100

Electrospray Ionization, positive and negative, full scan (m/z 100-1700)

Triplicate injections Collison energy MS/MS

were also collected

8

Example: one injection of a standard mix

Feature = Mass @ RT

Raw data Extracted Raw Features

MFE (Molecular Feature Extraction)

9

Extracted Features Overlay Positive all 10

Total ~ 4000 features extracted from positive raw data

Feature = Mass @ RT

10

Triplicate injections raw data

Qual MFE

CEF_1 export

Export and generate

library

MPP IDBrowserDatabase: suspect

match results

MPP alignment and Quality Control

Qual FbF, review and evaluate match result

Recursive back to Qual, FbI CEF_2 export

MPP alignment, Subtract blank

Final Results

Data Analysis Workflow

Critical Data Analysis Steps

Raw Features

Quality Control/ Validation

Identification

Valid Features

12

Example: one of the mix MPP alignment and Profile plot

516 features aligned Blank subtraction

Standards Blanks

13

Features list

14

Features: mass@RT

Intensity in each replicate

List of Valid Features Identification

Database

A compound match with matching score

No match; propose formula and look for possible candidates in broader

database/literature

C12H11Cl2NO

15

The EPA Database Provided

Full DSSTox Chemical list ~ 720 K and growing (now ~ 750 K) (same as EPA CompTox Chemistry Dashboard, an online database)

ToxCast Chemical list: ~ 4700 chemicals

DSSTox: Distributed Structure-Searchable Toxicity Database

16

Sobus J.R., US EPA Office of Research and Development

ENTACTEPA Non-Targeted Analysis Collaborative Trial

1. Blinded Analysis2. Unveiling of Chemicals3. Unblinded Evaluation

17

EPAs star match

1 star: only monoisotopic mass reported

2 star: Mass, and correct formula

3 star: mass, correct formula, and correct structure/compound

18

Some Common Compounds

TriclocarbanScore =98

313.9780@12.907

C13H9Cl3N2O

19

Some Common Compounds

HBCD (99)

20

Summary Table3 star 2 star 1 star

spiked compouds #

extracted features pos

extracted features neg

3 star matches

2 star matches 1 star matches

non-reported compounds

mix1 76 27 42 57 57mix2 76 51 40 56 58mix3 86 59 38 59 60mix4 81 44 35 50 51mix9 51 32 32 62 60

mix5 125 97 84 116 118mix6 152 96 103 113 117

mix7 247 201 203 248 251mix8 264 182 223 252 258mix10 220 168 141 226 243

extracted features

21

Mixture group 1

22

Mixture group 2

23

Mixture Group 3

24

Results Evaluation Summary Accurate mass: ~ 60-70% reported. Mass to

formula: high confidence level. Formula to Structure: slighter lower. Database size dependent.

Reported compounds demonstrate the method capability; a broad range of chemicals.

Not reported compounds: Curation revealed that most of the not reported compounds were due to instrument and LC amenability. 25

Results Evaluation Summary

26

0 0 0 BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0024761 108-42-90 0 0 BF001735EPA_MIXT 21 mM 20 mM DMSO DTXSID0025523 118-71-8180.115 C11H16O2 0 BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0025812 500-66-3314.115 C18H18O5 Diethylene glycol dibenzoateBF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0026967 120-55-8200.073 C7H12N4OS 4-Amino-6-tert-butyl-3-thioxBF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0027981 33509-43-2340.0269143 C16H14Cl2O4 Diclofop-methyl BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0032605 51338-27-3270.162 C18H22O2 17beta-Trenbolone BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0034192 10161-33-8333.161 C18H24ClN3O Tebufenpyrad BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0034223 119168-77-3222.067 C10H11ClN4 Acetamiprid BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0034300 135410-20-7214.051 0 0 BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0037576 1746-81-2332.068 C20H12O5 Fluorescein BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0038887 2321-07-5249.079 C16H11NO2 Cinchophen BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0040705 132-60-5254.2245802 C16H30O2 (Z)-Hexadec-9-enoic acid BF001735EPA_MIXT 20 mM 20 mM DMSO DTXSID0041197 373-49-9

Aniline, GC compoundsAromatic GC compounds

Consumer product chemicals Chemical manufacturing Pesticides and herbicides Drugs

False Positives: features that were detected, but not in the spiked compounds list

In Source FragmentationPossible Transformation

27

ENTACT Database Curation

28

ENTACT Database Curation

Experimental values: RT, spectrum, observed mass

Database inputs Data sources # CASRN, DToxID Formula, InchlKey, SMILES Exposure data if available Present in which database

29

ENTACT Database Curation

TOXCAST Phase III OEHHA list Bisphenol list SWISS PESTICIDEs SWISS Pharmaceuticals Surfactants list, Swiss

Wastewater

30

Conclusion

Successfully finished ENTACT with evaluation results: 25 labs participating, we are one of the 3 labs that submitted the final report

Final results very close to what EPA has Evaluated and finalized data analysis

workflow With the data obtained, we are able to build

in house database with all the detailed information: RT, structures, and spectra (if available)

31

Acknowledgement

B2 GroupHEMS Group

California Biomonitoring Program Supported by CDC cooperative agreement grant

32

EPA

33

Detected in Standard mix

Match By Formula

Percentage, total

Percentage, from mix

Detected 80 43% 69% Spikesfalse positiv 50 endogenous compounds/other chemicals in matrixDetected 152 42% 75% Spikesfalse positiv 131 endogenous compounds/other chemicals in matrixDetected 47 49% 82% Spikesfalse positiv 48 endogenous compounds/other chemicals in matrix

116

203

57

Band 185

Dust 365

Serum 95

Look for keys in detected features: Samples

34

dust_Key

213240Aliquot_Plate_BarcodeAliquot_Well_IDAliquot_ConcentrationAliquot_Concentration_UnitTarget_ConcentrationTarget_Concentration_UnitAliquot_SolventDTXSIDCASRNPreferred_NameSmilesIndigo_Inchi_KeyMol_FormulaMonoisotopic_MassRelationshipMS_Ready_DTXCIDMS_Ready_SmilesMS_Ready_InchikeyMS_Ready_Mol_FormulaMS_Ready_Monoisotopic_MassPredicted/Matched FormulaFormula ScorePredicted/Matched CompoundCompound ScoreDTXSID or DTXCIDCASRNConfidence Level (Schymanski et al. scale)131Predicted/Matched FormulaPredicted/Matched CompoundCompound ScoreDTXSID or DTXCIDCASRNConfidence Level (Schymanski et al. scale)

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID00202883165-93-34-Chloro-2-methylaniline hydrochlorideCl.CC1=C(N)C=CC(Cl)=C1VKYZDCTWJGBFDW-UHFFFAOYSA-NC7H9Cl2N177.01120472D-QSAR-ReadyDTXCID9021508CC1=C(N)C=CC(Cl)=C1CXNVOWPRHWWCQR-UHFFFAOYSA-NC7H8ClN141.034527C7 H14 N2 O4 SAldoxycarb99.54DTXSID60238624ERROR:#N/AC9H8O(2E)-3-Phenylprop-2-enal78.71DTXSID602483414371-10-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0020577536-33-4EthionamideCCC1=NC=CC(=C1)C(N)=SAEOCXXJPGCBFJA-UHFFFAOYSA-NC8H10N2S166.0564695042D-QSAR-ReadyDTXCID00577CCC1=NC=CC(=C1)C(N)=SAEOCXXJPGCBFJA-UHFFFAOYSA-NC8H10N2S166.056469504C2 H6 O SDimethyl sulfoxide98.07DTXSID20217354ERROR:#N/AC18H30O41,10-Decanediol dimethacrylate84.85DTXSID70449726701-13-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0021121834-28-6Phenformin hydrochlorideCl.NC(=N)NC(=N)NCCC1=CC=CC=C1YSUCWSWKRIOILX-UHFFFAOYSA-NC10H16ClN5241.10942322D-QSAR-ReadyDTXCID903449NC(=N)NC(=N)NCCC1=CC=CC=C1ICFJFFQQTFMIBG-UHFFFAOYSA-NC10H15N5205.132745503C6 H6 N2 ONiacinamide99.78DTXSID20209294ERROR:#N/AC13H15NO1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde69.06DTXSID705257984-83-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002112357-30-7Phenobarbital sodium[Na+].CCC1(C(=O)NC([O-])=NC1=O)C1=CC=CC=C1WRLGYAWRGXKSKG-UHFFFAOYSA-MC12H11N2NaO3254.06673652D-QSAR-ReadyDTXCID60196670CCC1(C(=O)NC(O)=NC1=O)c1ccccc1DDBREPKUVSBGFI-UHFFFAOYSA-NC12H12N2O3232.084792254C12 H11 N2 Na O3Phenobarbital sodium82.84DTXSID00211234C13H13N3C13H13N31,3-Diphenylguanidine86.49DTXSID3025178102-06-74

C18H14N4O5SSulfasalazineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0021256599-79-1SulfasalazineOC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1NCEXYHBECQHGNR-QZQOTICOSA-NC18H14N4O5S398.0684907412D-QSAR-ReadyDTXCID401256OC(=O)C1=CC(=CC=C1O)\N=N\C1=CC=C(C=C1)S(=O)(=O)NC1=NC=CC=C1NCEXYHBECQHGNR-QZQOTICOSA-NC18H14N4O5S398.068490741C10 H12 N6(Ethylenedinitrilo)tetraacetonitrile99.52DTXSID90276034C20H30O2C20H30O217-Methyltestosterone82.93DTXSID103366458-18-44

C18H22O5ZearalenoneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002146017924-92-4ZearalenoneC[C@H]1CCCC(=O)CCC\C=C\C2=C(C(O)=CC(O)=C2)C(=O)O1MBMQEIFVQACCCH-QBODLPLBSA-NC18H22O5318.1467238082D-QSAR-ReadyDTXCID00209117CC1CCCC(=O)CCC\C=C/c2cc(O)cc(O)c2C(=O)O1MBMQEIFVQACCCH-CLTKARDFSA-NC18H22O5318.146723808C8 H9 N O2Methyl 2-aminobenzoate91.58DTXSID60255674C15H11NO2C15H11NO21-Amino-2-methylanthraquinone74.52DTXSID702005782-28-04

C12H9ClO2-Chloro-4-phenylphenolBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002235392-04-62-Chloro-4-phenylphenolOC1=CC(Cl)=C(C=C1)C1=CC=CC=C1MXORDJXBRHNWBE-UHFFFAOYSA-NC12H9ClO204.03419262D-QSAR-ReadyDTXCID502353OC1=CC(Cl)=C(C=C1)C1=CC=CC=C1MXORDJXBRHNWBE-UHFFFAOYSA-NC12H9ClO204.0341926C9 H19 N O4Panthenol99.87DTXSID30445984C10H8OC10H8O1-Naphthol81.2DTXSID602179390-15-34

C22H23NO3FenpropathrinBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002400239515-41-8FenpropathrinCC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)CXQUXKZZNEFRCAW-UHFFFAOYSA-NC22H23NO3349.1677936052D-QSAR-ReadyDTXCID204002CC1(C)C(C(=O)OC(C#N)C2=CC=CC(OC3=CC=CC=C3)=C2)C1(C)CXQUXKZZNEFRCAW-UHFFFAOYSA-NC22H23NO3349.167793605C5 H8 N4 O2-Methyl-4-amino-6-methoxy-s-triazine99.32DTXSID40412304ERROR:#N/AC10H7NO21-Phenyl-1H-pyrrole-2,5-dione78.51DTXSID0041274941-69-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0025737121-92-63-Nitrobenzoic acidOC(=O)C1=CC=CC(=C1)[N+]([O-])=OAFPHTEQTJZKQAQ-UHFFFAOYSA-NC7H5NO4167.0218576452D-QSAR-ReadyDTXCID605737OC(=O)C1=CC=CC(=C1)[N+]([O-])=OAFPHTEQTJZKQAQ-UHFFFAOYSA-NC7H5NO4167.021857645C7 H14 N2 O4 SAldoxycarb99.46DTXSID60238624C9H6N2S3C9H6N2S32-(Thiocyanomethylthio)benzothiazole62.39DTXSID603264721564-17-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0025812500-66-3OlivetolCCCCCC1=CC(O)=CC(O)=C1IRMPFYJSHJGOPE-UHFFFAOYSA-NC11H16O2180.1150297552D-QSAR-ReadyDTXCID205812CCCCCC1=CC(O)=CC(O)=C1IRMPFYJSHJGOPE-UHFFFAOYSA-NC11H16O2180.115029755C15 H19 N3 O4Imazamox98.75DTXSID30346644ERROR:#N/AC11H17NO22,2'-[(4-Methylphenyl)imino]diethanol57.81DTXSID00446503077-12-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002777115233-47-3N-(1-Methylheptyl)-N'-phenyl-1,4-benzenediamineCCCCCCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1JQTYAZKTBXWQOM-UHFFFAOYSA-NC20H28N2296.225248912D-QSAR-ReadyDTXCID607771CCCCCCC(C)NC1=CC=C(NC2=CC=CC=C2)C=C1JQTYAZKTBXWQOM-UHFFFAOYSA-NC20H28N2296.2252489195.555ERROR:#N/AC13H10O42,3,4-Trihydroxbenzophenone84.3DTXSID60377281143-72-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002798133509-43-24-Amino-6-tert-butyl-3-thioxo-3,4-dihydro-1,2,4-triazin-5(2H)-oneCC(C)(C)C1=NNC(=S)N(N)C1=OOFKAVNQBCRJBJE-UHFFFAOYSA-NC7H12N4OS200.0731821962D-QSAR-ReadyDTXCID307981CC(C)(C)C1=NNC(=S)N(N)C1=OOFKAVNQBCRJBJE-UHFFFAOYSA-NC7H12N4OS200.073182196C9 H20 N2 O2Propamocarb98.39DTXSID10402954C10H12O2C10H12O22,3-Dihydro-2,2-dimethyl-7-benzofuranol72.37DTXSID20274141563-38-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID002913399-93-44-HydroxyacetophenoneCC(=O)C1=CC=C(O)C=C1TXFPEBPIARQUIG-UHFFFAOYSA-NC8H8O2136.0524294982D-QSAR-ReadyDTXCID209133CC(=O)C1=CC=C(O)C=C1TXFPEBPIARQUIG-UHFFFAOYSA-NC8H8O2136.052429498C12 H9 F2 N5 O2 SFlumetsulam99.22DTXSID40326154ERROR:#N/AC12H15N3O32,4,6-Tris(allyloxy)-1,3,5-triazine93.48DTXSID8037754101-37-14

C19H20F3NO4ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID003485579241-46-6Fluazifop-P-butylCCCCOC(=O)[C@@H](C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1VAIZTNZGPYBOGF-CYBMUJFWSA-NC19H20F3NO4383.1344426172D-QSAR-ReadyDTXCID1014612CCCCOC(=O)C(C)OC1=CC=C(OC2=CC=C(C=N2)C(F)(F)F)C=C1VAIZTNZGPYBOGF-UHFFFAOYSA-NC19H20F3NO4383.134442617C11 H8 Cl N O2Quinmerac98.81DTXSID10423644ERROR:#N/AC18H30O2,4,6-Tris(tert-butyl)phenol94.01DTXSID2021311732-26-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID00372315104-49-4FlurbiprofenCC(C(O)=O)C1=CC=C(C(F)=C1)C1=CC=CC=C1SYTBZMRGLBWNTM-UHFFFAOYSA-NC15H13FO2244.0899578222D-QSAR-ReadyDTXCID8017231CC(C(O)=O)C1=CC=C(C(F)=C1)C1=CC=CC=C1SYTBZMRGLBWNTM-UHFFFAOYSA-NC15H13FO2244.089957822C13 H22 N4 O3 SRanitidine98.45DTXSID80451914C7H5N3O2SC7H5N3O2S2-Amino-6-nitrobenzothiazole65DTXSID30244916285-57-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID003752210311-84-9DialiforCCOP(=S)(OCC)SC(CCl)N1C(=O)C2=C(C=CC=C2)C1=OMUMQYXACQUZOFP-UHFFFAOYSA-NC14H17ClNO4PS2393.00251512D-QSAR-ReadyDTXCID8017522CCOP(=S)(OCC)SC(CCl)N1C(=O)C2=C(C=CC=C2)C1=OMUMQYXACQUZOFP-UHFFFAOYSA-NC14H17ClNO4PS2393.0025151C15 H19 N3 O3Imazethapyr98.11DTXSID30242874ERROR:#N/AC13H20N2O2S2-Amino-N-cyclohexyl-N-methylbenzenesulfonamide55.97DTXSID104498270693-59-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0039223116-06-3AldicarbCNC(=O)ON=CC(C)(C)SCQGLZXHRNAYXIBU-UHFFFAOYSA-NC7H14N2O2S190.0775988732D-QSAR-ReadyDTXCID1039CNC(=O)ON=CC(C)(C)SCQGLZXHRNAYXIBU-UHFFFAOYSA-NC7H14N2O2S190.077598873C10 H11 N5 OPymetrozine99.2DTXSID20326374ERROR:#N/AC7H4ClNS2-Chlorobenzothiazole95.26DTXSID2052289615-20-34

C11H14O24-tert-Butylbenzoic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004070398-73-74-tert-Butylbenzoic acidCC(C)(C)C1=CC=C(C=C1)C(O)=OKDVYCTOWXSLNNI-UHFFFAOYSA-NC11H14O2178.0993796912D-QSAR-ReadyDTXCID8020703CC(C)(C)C1=CC=C(C=C1)C(O)=OKDVYCTOWXSLNNI-UHFFFAOYSA-NC11H14O2178.099379691C7 H10 N2 O S6-Propyl-2-thiouracil97.57DTXSID50212094ERROR:#N/AC20H27O4P2-Ethylhexyl diphenyl phosphate78.5DTXSID10253001241-94-74

C16H30O2(Z)-Hexadec-9-enoic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0041197373-49-9(Z)-Hexadec-9-enoic acidCCCCCC\C=C/CCCCCCCC(O)=OSECPZKHBENQXJG-FPLPWBNLSA-NC16H30O2254.2245802062D-QSAR-ReadyDTXCID501603CCCCCC\C=C\CCCCCCCC(O)=OSECPZKHBENQXJG-BQYQJAHWSA-NC16H30O2254.22458020697.75ERROR:#N/AC9H12O2-Isopropylphenol82.5DTXSID204439188-69-74

C8H9NO2ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID00412201469-48-3cis-1,2,3,6-TetrahydrophthalimideO=C1NC(=O)[C@@H]2CC=CC[C@H]12CIFFBTOJCKSRJY-OLQVQODUSA-NC8H9NO2151.0633285342D-QSAR-ReadyDTXCID106513O=C1NC(=O)C2CC=CCC12CIFFBTOJCKSRJY-UHFFFAOYSA-NC8H9NO2151.063328534C14 H12 N4 O2 SSulfaquinoxaline99.49DTXSID80424244ERROR:#N/AC12H10O4S4,4'-Sulfonyldiphenol98.8DTXSID302240980-09-14

C18H34O3(9Z,12R)-12-Hydroxyoctadec-9-enoic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0041567141-22-0(9Z,12R)-12-Hydroxyoctadec-9-enoic acidCCCCCC[C@@H](O)C\C=C/CCCCCCCC(O)=OWBHHMMIMDMUBKC-QJWNTBNXSA-NC18H34O3298.2507949552D-QSAR-ReadyDTXCID60196756CCCCCCC(O)C\C=C\CCCCCCCC(O)=OWBHHMMIMDMUBKC-FMIVXFBMSA-NC18H34O3298.250794955C7 H16 N2 O4-Morpholinepropanamine99.48DTXSID40415214ERROR:#N/AC12H12N2S4,4'-Thiodianiline57.43DTXSID9021344139-65-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004169834681-23-7ButoxycarboximCNC(=O)O\N=C(/C)C(C)S(C)(=O)=OCTJBHIROCMPUKL-WEVVVXLNSA-NC7H14N2O4S222.0674281132D-QSAR-ReadyDTXCID8021698CNC(=O)O\N=C(/C)C(C)S(C)(=O)=OCTJBHIROCMPUKL-WEVVVXLNSA-NC7H14N2O4S222.067428113C9 H10 Cl N5 O2Imidacloprid99.15DTXSID50324424C10H15NOC10H15NO4-Butyloxyaniline80.82DTXSID40481994344-55-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00721mM20mMDMSODTXSID0042167877-24-7Monopotassium phthalate[K+].OC(=O)C1=C(C=CC=C1)C([O-])=OIWZKICVEHNUQTL-UHFFFAOYSA-MC8H5KO4203.982490132D-QSAR-ReadyDTXCID901484OC(=O)C1=CC=CC=C1C(O)=OXNGIFLGASWRNHJ-UHFFFAOYSA-NC8H6O4166.026608673C11 H12 N2 OPhenazone98.58DTXSID60211174C11H10O4C11H10O45,7-Dimethoxy-2H-chromen-2-one97.66DTXSID1041421487-06-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0044523118-88-75-Amino-2-methylbenzenesulfonic acidCC1=CC=C(N)C=C1S(O)(=O)=OBRKFTWHPLMMNHF-UHFFFAOYSA-NC7H9NO3S187.0303143282D-QSAR-ReadyDTXCID8024523CC1=CC=C(N)C=C1S(O)(=O)=OBRKFTWHPLMMNHF-UHFFFAOYSA-NC7H9NO3S187.030314328C12 H8 F3 N5 O3 SFlorasulam99.64DTXSID70443404ERROR:#N/AC14H17NO27-Diethylamino-4-methylcoumarin95.61DTXSID902503591-44-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004465432780-64-6Labetalol hydrochlorideCl.CC(CCC1=CC=CC=C1)NCC(O)C1=CC(C(N)=O)=C(O)C=C1WQVZLXWQESQGIF-UHFFFAOYSA-NC19H25ClN2O3364.15537042D-QSAR-ReadyDTXCID603191CC(CCC1=CC=CC=C1)NCC(O)C1=CC=C(O)C(=C1)C(N)=OSGUAFYQXFOLMHL-UHFFFAOYSA-NC19H24N2O3328.178692641C7 H5 N O S1,2-Benzisothiazolin-3-one99.81DTXSID50325234ERROR:#N/AC7H14N2O3SAldicarb sulfoxide54.6DTXSID10331611646-87-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00717mM20mMDMSODTXSID004473181-83-41H-Benzo[de]isoquinoline-1,3(2H)-dioneO=C1NC(=O)C2=CC=CC3=C2C1=CC=C3XJHABGPPCLHLLV-UHFFFAOYSA-NC12H7NO2197.0476784692D-QSAR-ReadyDTXCID8024731O=C1NC(=O)C2=CC=CC3=C2C1=CC=C3XJHABGPPCLHLLV-UHFFFAOYSA-NC12H7NO2197.047678469C13 H10 N22-Phenylbenzimidazole97.76DTXSID50524604C22H25NO3C22H25NO3AM58098.53DTXSID5040758102121-60-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004716155418-52-5Piperonyl acetoneCC(=O)CCC1=CC2=C(OCO2)C=C1TZJLGGWGVLADDN-UHFFFAOYSA-NC11H12O3192.0786442462D-QSAR-ReadyDTXCID8027161CC(=O)CCC1=CC2=C(OCO2)C=C1TZJLGGWGVLADDN-UHFFFAOYSA-NC11H12O3192.078644246C7 H9 N O5-Amino-2-methylphenol99.72DTXSID90244894C17H16ClN3OC17H16ClN3OAmoxapine65.1DTXSID702259814028-44-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00710mM20mMDMSODTXSID0047296112733-06-9ZenarestatOC(=O)CN1C(=O)N(CC2=CC=C(Br)C=C2F)C(=O)C2=C1C=C(Cl)C=C2SXONDGSPUVNZLO-UHFFFAOYSA-NC17H11BrClFN2O4439.9574762D-QSAR-ReadyDTXCID8027296OC(=O)CN1C(=O)N(CC2=CC=C(Br)C=C2F)C(=O)C2=C1C=C(Cl)C=C2SXONDGSPUVNZLO-UHFFFAOYSA-NC17H11BrClFN2O4439.957476C11 H13 N O3N-(2-Methoxyphenyl)-3-oxobutanamide99.37DTXSID90265584ERROR:#N/AC15H10O5Apigenin97.76DTXSID6022391520-36-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0047379NOCAS_47379SSR126768Cl.CCN(CC1=CC=CN=C1)C(=O)C1=CC=CC(Cl)=C1[C@]1(C)C(=O)N(CC2=C(OC)C=C(OC)C=C2)C2=CC=C(Cl)C=C12DRQOXZJWZHECAP-MGDILKBHSA-NC33H32Cl3N3O4639.14583962D-QSAR-ReadyDTXCID70197214CCN(Cc1cccnc1)C(=O)c1cccc(Cl)c1C1(C)C(=O)N(Cc2ccc(OC)cc2OC)c2ccc(Cl)cc12UNYCSANQWMNNCS-UHFFFAOYSA-NC33H31Cl2N3O4603.1691619C10 H10 N4 OMetamitron97.83DTXSID70475684C11H10ClNO3SC11H10ClNO3SBenazolin-ethyl79.04DTXSID704162125059-80-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004740433032-12-1Methapyrilene fumarateOC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.OC(=O)\C=C\C(O)=O.CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1.CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1OLGIEIJNOQGBSS-VQYXCCSOSA-NC40H50N6O12S2870.292813422MS-ReadyDTXCID003278CN(C)CCN(CC1=CC=CS1)C1=CC=CC=N1HNJJXZKZRAWDPF-UHFFFAOYSA-NC14H19N3S261.129968798C11 H14 N2 O4Felbamate90.93DTXSID90230414C11H11Cl2NO2C11H11Cl2NO2Benoxacor81.44DTXSID302957298730-04-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID004758927593-23-36-Pentyl-2H-pyran-2-oneCCCCCC1=CC=CC(=O)O1MAUFTTLGOUBZNA-UHFFFAOYSA-NC10H14O2166.0993796912D-QSAR-ReadyDTXCID8027589CCCCCC1=CC=CC(=O)O1MAUFTTLGOUBZNA-UHFFFAOYSA-NC10H14O2166.09937969198.175ERROR:#N/A93.775

C15H22O3ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID00479571219-38-1OctylparabenCCCCCCCCOC(=O)C1=CC=C(O)C=C1RIKCMEDSBFQFAL-UHFFFAOYSA-NC15H22O3250.1568945682D-QSAR-ReadyDTXCID0027933CCCCCCCCOC(=O)C1=CC=C(O)C=C1RIKCMEDSBFQFAL-UHFFFAOYSA-NC15H22O3250.156894568C12 H14 N2 O2Primidone98.6DTXSID70235104ERROR:#N/A58.095

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_0078mM20mMDMSODTXSID004818541372-20-7Apomorphine hydrochloride hydrateO.Cl.Cl.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1.CN1CCC2=CC=CC3=C2[C@H]1CC1=C3C(O)=C(O)C=C1CXWQXGNFZLHLHQ-DPFCLETOSA-NC34H38Cl2N2O5624.2157777MS-ReadyDTXCID20196878CN1CCC2=CC=CC3=C2C1CC1=C3C(O)=C(O)C=C1VMWNQDUVQKEIOC-UHFFFAOYSA-NC17H17NO2267.125928791C10 H8 Cl N3 OChloridazon99.22DTXSID30348724C21H23FN2O3SC21H23FN2O3SBesonprodil85.82DTXSID2047270253450-09-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID0048507NOCAS_48507PharmaGSID_48507Cl.CN1C(=O)C=C(OC2=C(F)C=C(F)C=C2)C2=C1N=C(NCC(C)(C)O)N=C2NABQUWRBLWGYTM-UHFFFAOYSA-NC18H19ClF2N4O3412.11137452D-QSAR-ReadyDTXCID2028482CN1C(=O)C=C(OC2=C(F)C=C(F)C=C2)C2=C1N=C(NCC(C)(C)O)N=C2KOKXXPKAPFSRCR-UHFFFAOYSA-NC18H18F2N4O3376.134696782C8 H10 N2 SEthionamide98.69DTXSID00205774ERROR:#N/AC16H23N3OSBuprofezin80.44DTXSID803440169327-76-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1020063121-88-02-Amino-5-nitrophenolNC1=C(O)C=C(C=C1)[N+]([O-])=ODOPJTDJKZNWLRB-UHFFFAOYSA-NC6H6N2O3154.0378420612D-QSAR-ReadyDTXCID2063NC1=C(O)C=C(C=C1)[N+]([O-])=ODOPJTDJKZNWLRB-UHFFFAOYSA-NC6H6N2O3154.037842061C10 H16 N4 O3Dimetilan99.61DTXSID20418804ERROR:#N/AC28H30N2O3C.I. Solvent Red 4977.92DTXSID3041744509-34-24

C6H4Cl2O2,4-DichlorophenolBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1020439120-83-22,4-DichlorophenolOC1=C(Cl)C=C(Cl)C=C1HFZWRUODUSTPEG-UHFFFAOYSA-NC6H4Cl2O161.96392012D-QSAR-ReadyDTXCID70439OC1=C(Cl)C=C(Cl)C=C1HFZWRUODUSTPEG-UHFFFAOYSA-NC6H4Cl2O161.9639201C12 H26 O53,6,9,12-Tetraoxahexadecan-1-ol99.43DTXSID20274124ERROR:#N/AC8H10N4O2Caffeine75.39DTXSID002023258-08-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1020807149-30-42-MercaptobenzothiazoleSC1=NC2=C(S1)C=CC=C2YXIWHUQXZSMYRE-UHFFFAOYSA-NC7H5NS2166.9863415132D-QSAR-ReadyDTXCID90807SC1=NC2=C(S1)C=CC=C2YXIWHUQXZSMYRE-UHFFFAOYSA-NC7H5NS2166.986341513C17 H16 Cl F3 O6 STembotrione98.29DTXSID50470374ERROR:#N/AC15H12N2OCarbamazepine83.33DTXSID4022731298-46-44

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1021118136-40-3Phenazopyridine hydrochlorideCl.NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1QQBPIHBUCMDKFG-UHFFFAOYSA-NC11H12ClN5249.07812312D-QSAR-ReadyDTXCID303445NC1=CC=C(N=NC2=CC=CC=C2)C(N)=N1QPFYXYFORQJZEC-UHFFFAOYSA-NC11H11N5213.101445374C10 H13 Cl N2 O3 SChlorpropamide99.27DTXSID90203224ERROR:#N/AC12H11NO2Carbaryl83.01DTXSID902024763-25-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID10211606607PicloramNC1=C(Cl)C(Cl)=NC(C(O)=O)=C1ClNQQVFXUMIDALNH-UHFFFAOYSA-NC6H3Cl3N2O2239.92601042D-QSAR-ReadyDTXCID101160NC1=C(Cl)C(Cl)=NC(C(O)=O)=C1ClNQQVFXUMIDALNH-UHFFFAOYSA-NC6H3Cl3N2O2239.926010499.535ERROR:#N/AC9H9N3O2Carbendazim76.72DTXSID402472910605-21-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1021243989-38-8Rhodamine 6G[Cl-].CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCCXFKVYXCRNATCOO-UHFFFAOYSA-MC28H31ClN2O3478.20232062D-QSAR-ReadyDTXCID10196685CCNC1=CC2=[O+]C3=C(C=C(C)C(NCC)=C3)C(=C2C=C1C)C1=C(C=CC=C1)C(=O)OCCBRIVWQJCHBUVLE-UHFFFAOYSA-NC28H31N2O3443.232919286C17 H19 F3 N2 O4 SCP-11427197.26DTXSID20472744C12H14Cl3O4PC12H14Cl3O4PChlorfenvinphos91.74DTXSID7034250470-90-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1021247569-61-9C.I. Basic Red 9 monohydrochlorideCl.NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1JUQPZRLQQYSMEQ-UHFFFAOYSA-NC19H18ClN3323.11892532D-QSAR-ReadyDTXCID3023845NC1=CC=C(C=C1)C(C1=CC=C(N)C=C1)=C1C=CC(=N)C=C1AFAIELJLZYUNPW-UHFFFAOYSA-NC19H17N3287.142247559C7 H15 Cl2 N2 O2 PIfosfamide99.11DTXSID70207604C10H8ClN3OC10H8ClN3OChloridazon92.44DTXSID30348721698-60-84

C6H5ClOERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1021871106-48-94-ChlorophenolOC1=CC=C(Cl)C=C1WXNZTHHGJRFXKQ-UHFFFAOYSA-NC6H5ClO128.00289252D-QSAR-ReadyDTXCID201871OC1=CC=C(Cl)C=C1WXNZTHHGJRFXKQ-UHFFFAOYSA-NC6H5ClO128.0028925C10 H13 N O2Propham99.23DTXSID70207664C15H15ClN2O2C15H15ClN2O2Chloroxuron99.01DTXSID70402871982-47-44

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1022053534-52-12-Methyl-4,6-dinitrophenolCC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=OZXVONLUNISGICL-UHFFFAOYSA-NC7H6N2O5198.0276713012D-QSAR-ReadyDTXCID902053CC1=C(O)C(=CC(=C1)[N+]([O-])=O)[N+]([O-])=OZXVONLUNISGICL-UHFFFAOYSA-NC7H6N2O5198.027671301C18 H14 N4 O5 SSulfasalazine98.43DTXSID00212564C18H22ClNO3C18H22ClNO3Cloquintocet-mexyl84.96DTXSID304179499607-70-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID10222174460-86-02,4,5-TrimethoxybenzaldehydeCOC1=CC(OC)=C(C=O)C=C1OCIAJBQAYHSQIQRE-UHFFFAOYSA-NC10H12O4196.0735588662D-QSAR-ReadyDTXCID702217COC1=CC(OC)=C(C=O)C=C1OCIAJBQAYHSQIQRE-UHFFFAOYSA-NC10H12O4196.073558866C7 H5 N3 O2 S2-Amino-6-nitrobenzothiazole99.62DTXSID30244914C22H25NO6C22H25NO6Colchicine89.6DTXSID502484564-86-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID10238193056-17-5StavudineCC1=CN([C@@H]2O[C@H](CO)C=C2)C(=O)NC1=OXNKLLVCARDGLGL-JGVFFNPUSA-NC10H12N2O4224.0797068742D-QSAR-ReadyDTXCID10208898CC1=CN(C2OC(CO)C=C2)C(=O)NC1=OXNKLLVCARDGLGL-UHFFFAOYSA-NC10H12N2O4224.07970687489.825ERROR:#N/AC10H12N2OCotinine94.05DTXSID1047576486-56-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1023869834-12-8AmetrynCCNC1=NC(SC)=NC(NC(C)C)=N1RQVYBGPQFYCBGX-UHFFFAOYSA-NC9H17N5S227.1204667412D-QSAR-ReadyDTXCID303869CCNC1=NC(SC)=NC(NC(C)C)=N1RQVYBGPQFYCBGX-UHFFFAOYSA-NC9H17N5S227.120466741C12 H21 N O8 STopiramate99.56DTXSID80236884C14H16ClO5PSC14H16ClO5PSCoumaphos90.53DTXSID202034756-72-44

C12H14N4O4S2Thiophanate-methylBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID102433823564-05-8Thiophanate-methylCOC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1QGHREAKMXXNCOA-UHFFFAOYSA-NC12H14N4O4S2342.0456472952D-QSAR-ReadyDTXCID104338COC(=O)NC(=S)NC1=C(NC(=S)NC(=O)OC)C=CC=C1QGHREAKMXXNCOA-UHFFFAOYSA-NC12H14N4O4S2342.045647295C7 H5 N S22-Mercaptobenzothiazole99.73DTXSID10208074C17H19F3N2O4SC17H19F3N2O4SCP-11427198.21DTXSID2047274113734-18-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID102572688-74-42-NitroanilineNC1=CC=CC=C1[N+]([O-])=ODPJCXCZTLWNFOH-UHFFFAOYSA-NC6H6N2O2138.0429274412D-QSAR-ReadyDTXCID905726NC1=CC=CC=C1[N+]([O-])=ODPJCXCZTLWNFOH-UHFFFAOYSA-NC6H6N2O2138.042927441C13 H13 Cl2 N3 O3Iprodione77DTXSID30241544ERROR:#N/AC20H23F3N2O2CP-12272185.39DTXSID9047251145742-28-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1026900112-00-5Dodecyltrimethylammonium chloride[Cl-].CCCCCCCCCCCC[N+](C)(C)CDDXLVDQZPFLQMZ-UHFFFAOYSA-MC15H34ClN263.23797782D-QSAR-ReadyDTXCID2025008CCCCCCCCCCCC[N+](C)(C)CVICYBMUVWHJEFT-UHFFFAOYSA-NC15H34N228.268576519C19 H16 O4Warfarin99.62DTXSID50237424C22H21FN2O3C22H21FN2O3CP-45767780.03DTXSID2047278214535-77-04

C12H23NOERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1027344947-04-6Azacyclotridecan-2-oneO=C1CCCCCCCCCCCN1JHWNWJKBPDFINM-UHFFFAOYSA-NC12H23NO197.1779643652D-QSAR-ReadyDTXCID107344O=C1CCCCCCCCCCCN1JHWNWJKBPDFINM-UHFFFAOYSA-NC12H23NO197.177964365C13 H21 NN-(1-Ethylpropyl)-3,4-xylidine99.83DTXSID40280404C17H25N7OC17H25N7OCP-64293155.534

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID10275022814-20-22-Isopropyl-6-methyl-4-pyrimidoneCC(C)C1=NC(=O)C=C(C)N1AJPIUNPJBFBUKK-UHFFFAOYSA-NC8H12N2O152.0949630142D-QSAR-ReadyDTXCID507502CC(C)C1=NC(=O)C=C(C)N1AJPIUNPJBFBUKK-UHFFFAOYSA-NC8H12N2O152.094963014C21 H27 F O6Triamcinolone98.88DTXSID10407424C23H19FN2O7C23H19FN2O7CP-67130581.71DTXSID6047282445295-04-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1029201833-66-9Potassium 6-hydroxynaphthalene-2-sulfonate[K+].OC1=CC2=C(C=C1)C=C(C=C2)S([O-])(=O)=OPZWWSVPMGHDZNJ-UHFFFAOYSA-MC10H7KO4S261.970211372D-QSAR-ReadyDTXCID0027014OC1=CC2=C(C=C1)C=C(C=C2)S(O)(=O)=OVVPHSMHEYVOVLH-UHFFFAOYSA-NC10H8O4S224.014329912C12 H16 N2 O3Carbetamide97.34DTXSID70417564C12H19ClNO3PC12H19ClNO3PCrufomate98.13DTXSID1037515299-86-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00719mM20mMDMSODTXSID1029889989-51-5(-)-Epigallocatechin gallateOC1=CC(O)=C2C[C@@H](OC(=O)C3=CC(O)=C(O)C(O)=C3)[C@H](OC2=C1)C1=CC(O)=C(O)C(O)=C1WMBWREPUVVBILR-WIYYLYMNSA-NC22H18O11458.08491142D-QSAR-ReadyDTXCID80209478OC1=CC2=C(CC(OC(=O)C3=CC(O)=C(O)C(O)=C3)C(O2)C2=CC(O)=C(O)C(O)=C2)C(O)=C1WMBWREPUVVBILR-UHFFFAOYSA-NC22H18O11458.0849114C16 H12 O22-Ethylanthracene-9,10-dione99.75DTXSID50449944C11H19N5SC11H19N5SCybutryne98.64DTXSID303241628159-98-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1032359121552-61-2CyprodinilCC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1HAORKNGNJCEJBX-UHFFFAOYSA-NC14H15N3225.1265974952D-QSAR-ReadyDTXCID9012359CC1=NC(NC2=CC=CC=C2)=NC(=C1)C1CC1HAORKNGNJCEJBX-UHFFFAOYSA-NC14H15N3225.126597495C22 H25 N O6Colchicine98.8DTXSID50248454C24H29ClO4C24H29ClO4Cyproterone acetate99.08DTXSID5020366427-51-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID103256923103-98-2PirimicarbCN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)CYFGYUFNIOHWBOB-UHFFFAOYSA-NC11H18N4O2238.1429758362D-QSAR-ReadyDTXCID9012569CN(C)C(=O)OC1=C(C)C(C)=NC(=N1)N(C)CYFGYUFNIOHWBOB-UHFFFAOYSA-NC11H18N4O2238.142975836C13 H12 N4 O3Pyrinuron99.67DTXSID10423604ERROR:#N/AC12H17NODEET99.49DTXSID2021995134-62-34

C20H19NO3PyriproxyfenBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID103264095737-68-1PyriproxyfenCC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1NHDHVHZZCFYRSB-UHFFFAOYSA-NC20H19NO3321.1364934762D-QSAR-ReadyDTXCID9012640CC(COC1=CC=C(OC2=CC=CC=C2)C=C1)OC1=NC=CC=C1NHDHVHZZCFYRSB-UHFFFAOYSA-NC20H19NO3321.136493476C28 H37 N O4 SCI-102998.09DTXSID80472624ERROR:#N/AC20H22O5Di(propylene glycol) dibenzoate78.4DTXSID602792127138-31-44

C20H30O217-MethyltestosteroneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID103366458-18-417-MethyltestosteroneC[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12CGCKMFJBGXUYNAG-HLXURNFRSA-NC20H30O2302.2245802062D-QSAR-ReadyDTXCID20208864CC1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC12CGCKMFJBGXUYNAG-UHFFFAOYSA-NC20H30O2302.224580206C12 H12 N2 S4,4'-Thiodianiline91.37DTXSID90213444ERROR:#N/AC16H22O4Dibutyl phthalate93.07DTXSID202178184-74-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID103418182640-04-8Raloxifene hydrochlorideCl.OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1BKXVVCILCIUCLG-UHFFFAOYSA-NC28H28ClNO4S509.14275732D-QSAR-ReadyDTXCID803550OC1=CC=C(C=C1)C1=C(C(=O)C2=CC=C(OCCN3CCCCC3)C=C2)C2=CC=C(O)C=C2S1GZUITABIAKMVPG-UHFFFAOYSA-NC28H27NO4S473.166079527C13 H11 Cl N2 O4 SPyrithiobac99.34DTXSID30377034ERROR:#N/AC16H22O4Dibutyl phthalate73.57DTXSID202178184-74-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00710mM20mMDMSODTXSID103418710540-29-1TamoxifenCC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1NKANXQFJJICGDU-QPLCGJKRSA-NC26H29NO371.2249145582D-QSAR-ReadyDTXCID9014187CC\C(=C(/C1=CC=CC=C1)C1=CC=C(OCCN(C)C)C=C1)C1=CC=CC=C1NKANXQFJJICGDU-QPLCGJKRSA-NC26H29NO371.224914558C29 H32 O13Etoposide98.33DTXSID50230354C20H26O4C20H26O4Dicyclohexyl phthalate72.1DTXSID502502184-61-74

C12H19ClNO3PCrufomateBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1037515299-86-5CrufomateCNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)CBOFHKBLZOYVHSI-UHFFFAOYSA-NC12H19ClNO3P291.07910822D-QSAR-ReadyDTXCID9017515CNP(=O)(OC)OC1=CC=C(C=C1Cl)C(C)(C)CBOFHKBLZOYVHSI-UHFFFAOYSA-NC12H19ClNO3P291.0791082C15 H13 N3 O3 SOxfendazole99.34DTXSID90441124ERROR:#N/AC18H18O5Diethylene glycol dibenzoate91.45DTXSID0026967120-55-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1038876132-54-7Phenyl 1-hydroxy-2-naphthoateOC1=C(C=CC2=C1C=CC=C2)C(=O)OC1=CC=CC=C1QHDYIMWKSCJTIM-UHFFFAOYSA-NC17H12O3264.0786442462D-QSAR-ReadyDTXCID9018876OC1=C(C=CC2=C1C=CC=C2)C(=O)OC1=CC=CC=C1QHDYIMWKSCJTIM-UHFFFAOYSA-NC17H12O3264.078644246C14 H21 N3 O3 STolazamide98.64DTXSID30213584C14H18O4C14H18O4Diisopropyl phthalate66.12DTXSID2040731605-45-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID104029524579-73-5PropamocarbCCCOC(=O)NCCCN(C)CWZZLDXDUQPOXNW-UHFFFAOYSA-NC9H20N2O2188.1524778922D-QSAR-ReadyDTXCID9020295CCCOC(=O)NCCCN(C)CWZZLDXDUQPOXNW-UHFFFAOYSA-NC9H20N2O2188.152477892C17 H27 N O22-Ethylhexyl 4-(dimethylamino)benzoate97.93DTXSID70293204C11H21N5SC11H21N5SDimethametryn91.1DTXSID304187322936-75-04

C17H13ClFN3OEpoxiconazoleBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1040372133855-98-8EpoxiconazoleFC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1ZMYFCFLJBGAQRS-UHFFFAOYSA-NC17H13ClFN3O329.07311792D-QSAR-ReadyDTXCID9020372FC1=CC=C(C=C1)C1(CN2C=NC=N2)OC1C1=C(Cl)C=CC=C1ZMYFCFLJBGAQRS-UHFFFAOYSA-NC17H13ClFN3O329.0731179C12 H14 N4 O4 S2Thiophanate-methyl97.42DTXSID10243384ERROR:#N/AC20H14O4Diphenyl isophthalate68.46DTXSID8037752744-45-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1040661882-09-7Clofibric acidCC(C)(OC1=CC=C(Cl)C=C1)C(O)=OTXCGAZHTZHNUAI-UHFFFAOYSA-NC10H11ClO3214.03967192D-QSAR-ReadyDTXCID9020661CC(C)(OC1=CC=C(Cl)C=C1)C(O)=OTXCGAZHTZHNUAI-UHFFFAOYSA-NC10H11ClO3214.0396719C23 H19 F N2 O7CP-67130594.38DTXSID60472824ERROR:#N/AC15H16F5NO2S2Dithiopyr98.72DTXSID903237997886-45-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1040742124-94-7TriamcinoloneC[C@]12C[C@H](O)[C@@]3(F)[C@@H](CCC4=CC(=O)C=C[C@]34C)[C@@H]1C[C@@H](O)[C@]2(O)C(=O)COGFNANZIMVAIWHM-OBYCQNJPSA-NC21H27FO6394.1791667522D-QSAR-ReadyDTXCID60209673CC12CC(O)C3(F)C(CCC4=CC(=O)C=CC34C)C1CC(O)C2(O)C(=O)COGFNANZIMVAIWHM-UHFFFAOYSA-NC21H27FO6394.17916675298.385C17H13ClFN3OC17H13ClFN3OEpoxiconazole88.62DTXSID1040372133855-98-84

C11H10O45,7-Dimethoxy-2H-chromen-2-oneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1041421487-06-95,7-Dimethoxy-2H-chromen-2-oneCOC1=CC2=C(C=CC(=O)O2)C(OC)=C1NXJCRELRQHZBQA-UHFFFAOYSA-NC11H10O4206.0579088022D-QSAR-ReadyDTXCID9021421COC1=CC2=C(C=CC(=O)O2)C(OC)=C1NXJCRELRQHZBQA-UHFFFAOYSA-NC11H10O4206.057908802C17 H18 N2 O4Propane-1,3-diyl bis(4-aminobenzoate)97.62DTXSID30449604C8H15N7O2S3C8H15N7O2S3Famotidine98.68DTXSID502303976824-35-64

C13H12N4O3PyrinuronBF00173505EPA_MIXTURE_0074mM20mMDMSODTXSID104236053558-25-1Pyrinuron[O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1CLKZWXHKFXZIMA-UHFFFAOYSA-NC13H12N4O3272.0909402622D-QSAR-ReadyDTXCID9022360[O-][N+](=O)C1=CC=C(NC(=O)NCC2=CC=CN=C2)C=C1CLKZWXHKFXZIMA-UHFFFAOYSA-NC13H12N4O3272.090940262C14 H15 N2-(3-Phenylpropyl)pyridine98.22DTXSID70423564ERROR:#N/AC22H18N2O4Famoxadone76.83DTXSID8034588131807-57-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID104236490717-03-6QuinmeracCC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2ALZOLUNSQWINIR-UHFFFAOYSA-NC11H8ClNO2221.02435622D-QSAR-ReadyDTXCID9022364CC1=CC2=C(N=C1)C(C(O)=O)=C(Cl)C=C2ALZOLUNSQWINIR-UHFFFAOYSA-NC11H8ClNO2221.0243562C10 H8 O1-Naphthol99.26DTXSID60217934C17H12Cl2N2OC17H12Cl2N2OFenarimol98.85DTXSID203239060168-88-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_0075mM20mMDMSODTXSID1044433504-02-91,3-CyclohexanedioneO=C1CCCC(=O)C1HJSLFCCWAKVHIW-UHFFFAOYSA-NC6H8O2112.0524294982D-QSAR-ReadyDTXCID9024433O=C1CCCC(=O)C1HJSLFCCWAKVHIW-UHFFFAOYSA-NC6H8O2112.052429498C12 H11 N O2Carbaryl99.26DTXSID90202474C22H23NO3C22H23NO3Fenpropathrin68.33DTXSID002400239515-41-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID10444853249-53-44-Ethoxy-4-oxobut-2-enoic acidCCOC(=O)C=CC(O)=OXLYMOEINVGRTEX-UHFFFAOYSA-NC6H8O4144.0422587382D-QSAR-ReadyDTXCID80209897CCOC(=O)\C=C\C(O)=OXLYMOEINVGRTEX-ONEGZZNKSA-NC6H8O4144.042258738C11 H14 N2 O2Ethylphenylacetylurea98.34DTXSID40206124C24H27N3O4C24H27N3O4Fenpyroximate (Z,E)98.57DTXSID2032550111812-58-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00714mM20mMDMSODTXSID104472270321-85-6Potassium 4-[(3-oxobutanoyl)amino]benzenesulfonate[K+].CC(=O)CC(=O)NC1=CC=C(C=C1)S([O-])(=O)=OFNLKZYBTJKUMQM-UHFFFAOYSA-MC10H10KNO5S294.991675092D-QSAR-ReadyDTXCID7025059CC(=O)CC(=O)NC1=CC=C(C=C1)S(O)(=O)=OGRLSWESXIFWOBF-UHFFFAOYSA-NC10H11NO5S257.035793632C12 H23 Cl ODodecanoyl chloride78.91DTXSID50443684C11H17O4PS2C11H17O4PS2Fensulfothion67.21DTXSID6021953115-90-24

C20H21NO35HPP-33BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1046970105624-86-05HPP-33CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=C(C=C(O)C=C2)C1=OLAKWINYVWJPHQW-UHFFFAOYSA-NC20H21NO3323.152143542D-QSAR-ReadyDTXCID9026970CC(C)C1=CC=CC(C(C)C)=C1N1C(=O)C2=C(C=C(O)C=C2)C1=OLAKWINYVWJPHQW-UHFFFAOYSA-NC20H21NO3323.15214354C11 H10 O45,7-Dimethoxy-2H-chromen-2-one99.26DTXSID10414214C19H19ClFNO3C19H19ClFNO3Flamprop-isopropyl88.71DTXSID604197752756-22-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00718mM20mMDMSODTXSID1047360929601-09-2SR58611Cl.CCOC(=O)COC1=CC2=C(CCC(C2)NCC(O)C2=CC(Cl)=CC=C2)C=C1NQIZCDQCNYCVAS-UHFFFAOYSA-NC22H27Cl2NO4439.13171382D-QSAR-ReadyDTXCID4027361CCOC(=O)COC1=CC2=C(CCC(C2)NCC(O)C2=CC(Cl)=CC=C2)C=C1RDJQCOBTKKAQAH-UHFFFAOYSA-NC22H26ClNO4403.155036C20 H20 F N O4Cyhalofop-butyl99.26DTXSID10345034C12H8F3N5O3SC12H8F3N5O3SFlorasulam76.04DTXSID7044340145701-23-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1047605103-53-72-Phenylethyl 3-phenylprop-2-enoateO=C(OCCC1=CC=CC=C1)C=CC1=CC=CC=C1MJQVZIANGRDJBT-UHFFFAOYSA-NC17H16O2252.1150297552D-QSAR-ReadyDTXCID60210249O=C(OCCc1ccccc1)\C=C\c1ccccc1MJQVZIANGRDJBT-VAWYXSNFSA-NC17H16O2252.11502975599.335C19H20F3NO4C19H20F3NO4Fluazifop-butyl72.2DTXSID303461269806-50-44

C19H17Cl2NO3FR167356BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID1048174174185-16-1FR167356CC1=C(C2=C(O1)C(NC(=O)C1=C(Cl)C=CC=C1Cl)=CC=C2)C(C)(C)OGCAOVMKRBUCSET-UHFFFAOYSA-NC19H17Cl2NO3377.05854882D-QSAR-ReadyDTXCID7028148CC1=C(C2=C(O1)C(NC(=O)C1=C(Cl)C=CC=C1Cl)=CC=C2)C(C)(C)OGCAOVMKRBUCSET-UHFFFAOYSA-NC19H17Cl2NO3377.0585488C10 H15 N O4-Butyloxyaniline99.83DTXSID40481994C14H13F4N3O2SC14H13F4N3O2SFlufenacet95.84DTXSID2032552142459-58-34

C8H9NO2ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2020006103-90-2AcetaminophenCC(=O)NC1=CC=C(O)C=C1RZVAJINKPMORJF-UHFFFAOYSA-NC8H9NO2151.0633285342D-QSAR-ReadyDTXCID606CC(=O)NC1=CC=C(O)C=C1RZVAJINKPMORJF-UHFFFAOYSA-NC8H9NO2151.063328534C18 H19 N O4Kresoxim-methyl98.88DTXSID20325584C12H9F2N5O2SC12H9F2N5O2SFlumetsulam69.84DTXSID403261598967-40-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID20202122409-55-42-tert-Butyl-4-methylphenolCC1=CC(=C(O)C=C1)C(C)(C)CIKEHOXWJQXIQAG-UHFFFAOYSA-NC11H16O164.1201151352D-QSAR-ReadyDTXCID00212CC1=CC(=C(O)C=C1)C(C)(C)CIKEHOXWJQXIQAG-UHFFFAOYSA-NC11H16O164.120115135C9 H10 Cl N ON-(3-Chloro-4-methylphenyl)acetamide99.22DTXSID80421814C21H23ClFNO5C21H23ClFNO5Flumiclorac-pentyl92.93DTXSID203255487546-18-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2020262133-90-4ChlorambenNC1=C(Cl)C(=CC(Cl)=C1)C(O)=OHSSBORCLYSCBJR-UHFFFAOYSA-NC7H5Cl2NO2204.96973382D-QSAR-ReadyDTXCID00262NC1=C(Cl)C(=CC(Cl)=C1)C(O)=OHSSBORCLYSCBJR-UHFFFAOYSA-NC7H5Cl2NO2204.9697338C9 H12 N2 OFenuron99.66DTXSID70375514C21H23ClFNO5C21H23ClFNO5Flumiclorac-pentyl82.82DTXSID203255487546-18-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2020268115-28-6Chlorendic acidOC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)ClDJKGDNKYTKCJKD-UHFFFAOYSA-NC9H4Cl6O4385.82407482D-QSAR-ReadyDTXCID80268OC(=O)C1C(C(O)=O)C2(Cl)C(Cl)=C(Cl)C1(Cl)C2(Cl)ClDJKGDNKYTKCJKD-UHFFFAOYSA-NC9H4Cl6O4385.824074898.35C24H33FO6C24H33FO6Flurandrenolide91.53DTXSID20474341524-88-54

C14H16ClO5PSCoumaphosBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202034756-72-4CoumaphosCCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2BXNANOICGRISHX-UHFFFAOYSA-NC14H16ClO5PS362.01445952D-QSAR-ReadyDTXCID20347CCOP(=S)(OCC)OC1=CC2=C(C=C1)C(C)=C(Cl)C(=O)O2BXNANOICGRISHX-UHFFFAOYSA-NC14H16ClO5PS362.0144595C12 H13 N O27-(Dimethylamino)-4-methylcoumarin99.45DTXSID60414224ERROR:#N/AC17H16F3NO2Flutolanil96.47DTXSID802410966332-96-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2020349102-50-14-Methoxy-2-methylanilineCOC1=CC(C)=C(N)C=C1CDGNLUSBENXDGG-UHFFFAOYSA-NC8H11NO137.0840639782D-QSAR-ReadyDTXCID80349COC1=CC(C)=C(N)C=C1CDGNLUSBENXDGG-UHFFFAOYSA-NC8H11NO137.084063978C11 H15 N O2Isoprocarb86.29DTXSID60420724ERROR:#N/AC22H34O7Forskolin82.44DTXSID804048466575-29-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202050924448-94-05,5-Dimethylbarbituric acidCC1(C)C(=O)NC(=O)NC1=OLAOZSCRCYVBSJA-UHFFFAOYSA-NC6H8N2O3156.0534921262D-QSAR-ReadyDTXCID20509CC1(C)C(=O)NC(=O)NC1=OLAOZSCRCYVBSJA-UHFFFAOYSA-NC6H8N2O3156.053492126C22 H19 F N4 O3SB28183296.72DTXSID50473244C19H17Cl2NO3C19H17Cl2NO3FR16735698.37DTXSID1048174174185-16-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202089490-94-8Michler's ketoneCN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)CVVBLNCFGVYUYGU-UHFFFAOYSA-NC17H20N2O268.1575632722D-QSAR-ReadyDTXCID80894CN(C)C1=CC=C(C=C1)C(=O)C1=CC=C(C=C1)N(C)CVVBLNCFGVYUYGU-UHFFFAOYSA-NC17H20N2O268.157563272C17 H18 N2 O2N,N'-Disalicylidene-1,2-diaminopropane97.8DTXSID20412004C18H19ClN2O2C18H19ClN2O2Halofenozide91.27DTXSID4032619112226-61-64

C6H6N2ONiacinamideBF00173505EPA_MIXTURE_00721mM20mMDMSODTXSID202092998-92-0NiacinamideNC(=O)C1=CC=CN=C1DFPAKSUCGFBDDF-UHFFFAOYSA-NC6H6N2O122.0480128212D-QSAR-ReadyDTXCID00929NC(=O)C1=CC=CN=C1DFPAKSUCGFBDDF-UHFFFAOYSA-NC6H6N2O122.048012821C11 H17 O4 P S2Fensulfothion98.93DTXSID60219534C7H15Cl2N2O2PC7H15Cl2N2O2PIfosfamide85.91DTXSID70207603778-73-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202102260599-38-4N-Nitrosobis(2-oxopropyl)amineCC(=O)CN(CC(C)=O)N=OAKRYBBWYDSDZHG-UHFFFAOYSA-NC6H10N2O3158.069142192D-QSAR-ReadyDTXCID501022CC(=O)CN(CC(C)=O)N=OAKRYBBWYDSDZHG-UHFFFAOYSA-NC6H10N2O3158.06914219C11 H14 Otert-Butyl phenyl ketone98.91DTXSID10482094ERROR:#N/AC14H14Cl2N2OImazalil72.17DTXSID802415135554-44-04

C16H32O2Hexadecanoic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202160257-10-3Hexadecanoic acidCCCCCCCCCCCCCCCC(O)=OIPCSVZSSVZVIGE-UHFFFAOYSA-NC16H32O2256.240230272D-QSAR-ReadyDTXCID101602CCCCCCCCCCCCCCCC(O)=OIPCSVZSSVZVIGE-UHFFFAOYSA-NC16H32O2256.24023027C18 H16 N2 O21,3-Bis(4-aminophenoxy)benzene89.39DTXSID80519144C23H24ClN3O5C23H24ClN3O5Ingliforib95.72DTXSID4047252186392-65-44

C18H15OPTriphenylphosphine oxideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2022121791-28-6Triphenylphosphine oxideO=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1FIQMHBFVRAXMOP-UHFFFAOYSA-NC18H15OP278.0860521012D-QSAR-ReadyDTXCID402121O=P(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1FIQMHBFVRAXMOP-UHFFFAOYSA-NC18H15OP278.086052101C14 H14 Cl N3 O2 SPirinixic acid99.11DTXSID40202904C26H28Cl2N4O4C26H28Cl2N4O4Ketoconazole88.72DTXSID702987965277-42-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202288017230-88-5DanazolC[C@]12CC[C@H]3[C@@H](CCC4=CC5=C(C[C@]34C)C=NO5)[C@@H]1CC[C@@]2(O)C#CPOZRVZJJTULAOH-LHZXLZLDSA-NC22H27NO2337.2041791132D-QSAR-ReadyDTXCID30209226CC12CCC3C(CCC4=CC5=C(CC34C)C=NO5)C1CCC2(O)C#CPOZRVZJJTULAOH-UHFFFAOYSA-NC22H27NO2337.204179113C10 H14 O24-tert-Butylcatechol90.6DTXSID50246874C18H19NO4C18H19NO4Kresoxim-methyl75.07DTXSID2032558143390-89-04

C9H10Cl2N2O2LinuronBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2024163330-55-2LinuronCON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1XKJMBINCVNINCA-UHFFFAOYSA-NC9H10Cl2N2O2248.0119332D-QSAR-ReadyDTXCID604163CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1XKJMBINCVNINCA-UHFFFAOYSA-NC9H10Cl2N2O2248.011933C10 H8 O34-Methylumbelliferone99.73DTXSID80256704ERROR:#N/AC18H32O2Linoleic acid89.89DTXSID202550560-33-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID20244522016-88-8Amiloride hydrochlorideCl.NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1NACHKKGDWZVCSNH-UHFFFAOYSA-NC6H9Cl2N7O265.02456332D-QSAR-ReadyDTXCID7023853NC(=N)NC(=O)C1=NC(Cl)=C(N)N=C1NXSDQTOBWRPYKKA-UHFFFAOYSA-NC6H8ClN7O229.0478856C12 H14 O4Diethyl phthalate99.84DTXSID70217804C9H10Cl2N2O2C9H10Cl2N2O2Linuron97.9DTXSID2024163330-55-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID202563289-62-34-Methyl-2-nitroanilineCC1=CC(=C(N)C=C1)[N+]([O-])=ODLURHXYXQYMPLT-UHFFFAOYSA-NC7H8N2O2152.0585775062D-QSAR-ReadyDTXCID405632CC1=CC(=C(N)C=C1)[N+]([O-])=ODLURHXYXQYMPLT-UHFFFAOYSA-NC7H8N2O2152.058577506C17 H25 N7 OCP-64293198.7DTXSID30472674C25H32O4C25H32O4Melengestrol acetate66.7DTXSID50481842919-66-64

C17H12Cl2N2OFenarimolBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID203239060168-88-9FenarimolOC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1ClNHOWDZOIZKMVAI-UHFFFAOYSA-NC17H12Cl2N2O330.03266842D-QSAR-ReadyDTXCID0012390OC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=CC=CC=C1ClNHOWDZOIZKMVAI-UHFFFAOYSA-NC17H12Cl2N2O330.0326684C13 H10 O3Phenylparaben99.43DTXSID40478824C14H13N3C14H13N3Mepanipyrim99.43DTXSID4042121110235-47-74

C15H15ClF3N3OTriflumizoleBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID203250068694-11-1TriflumizoleCCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1HSMVPDGQOIQYSR-KGENOOAVSA-NC15H15ClF3N3O345.08557432D-QSAR-ReadyDTXCID0012500CCCOC\C(=N/C1=C(C=C(Cl)C=C1)C(F)(F)F)N1C=CN=C1HSMVPDGQOIQYSR-KGENOOAVSA-NC15H15ClF3N3O345.0855743C11 H11 Cl2 N O2Benoxacor99.71DTXSID30295724ERROR:#N/AC10H10N4OMetamitron58.95DTXSID704756841394-05-24

C24H27N3O4Fenpyroximate (Z,E)BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2032550111812-58-9Fenpyroximate (Z,E)CN1N=C(C)C(C=NOCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1YYJNOYZRYGDPNH-UHFFFAOYSA-NC24H27N3O4421.2001563612D-QSAR-ReadyDTXCID0012550CN1N=C(C)C(\C=N\OCC2=CC=C(C=C2)C(=O)OC(C)(C)C)=C1OC1=CC=CC=C1YYJNOYZRYGDPNH-MFKUBSTISA-NC24H27N3O4421.200156361C31 H49 N5 O4PharmaGSID_4852197.93DTXSID80485214ERROR:#N/AC9H18N3OPMetepa70.32DTXSID502081557-39-64

C14H13F4N3O2SFlufenacetBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2032552142459-58-3FlufenacetCC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1IANUJLZYFUDJIH-UHFFFAOYSA-NC14H13F4N3O2S363.0664604972D-QSAR-ReadyDTXCID0012552CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1IANUJLZYFUDJIH-UHFFFAOYSA-NC14H13F4N3O2S363.06646049779.045ERROR:#N/AC10H10OMethyl styryl ketone87.05DTXSID4025662122-57-64

C21H23ClFNO5Flumiclorac-pentylBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID203255487546-18-7Flumiclorac-pentylCCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=OIRECWLYBCAZIJM-UHFFFAOYSA-NC21H23ClFNO5423.12487872D-QSAR-ReadyDTXCID0012554CCCCCOC(=O)COC1=C(Cl)C=C(F)C(=C1)N1C(=O)C2=C(CCCC2)C1=OIRECWLYBCAZIJM-UHFFFAOYSA-NC21H23ClFNO5423.124878791.455ERROR:#N/AC13H21NN-(1-Ethylpropyl)-3,4-xylidine81DTXSID402804056038-89-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2032637123312-89-0PymetrozineCC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1QHMTXANCGGJZRX-WUXMJOGZSA-NC10H11N5O217.0963599942D-QSAR-ReadyDTXCID0012637CC1=NNC(=O)N(C1)\N=C\C1=CC=CN=C1QHMTXANCGGJZRX-WUXMJOGZSA-NC10H11N5O217.096359994C22 H21 F N2 O3CP-45767799.16DTXSID20472784ERROR:#N/AC9H10ClNON-(3-Chloro-4-methylphenyl)acetamide92.61DTXSID80421817149-79-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID203771227955-94-84,4',4"-Ethane-1,1,1-triyltriphenolCC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1BRPSWMCDEYMRPE-UHFFFAOYSA-NC20H18O3306.125594442D-QSAR-ReadyDTXCID0017712CC(C1=CC=C(O)C=C1)(C1=CC=C(O)C=C1)C1=CC=C(O)C=C1BRPSWMCDEYMRPE-UHFFFAOYSA-NC20H18O3306.12559444C16 H22 N4 O3Tomelukast99.41DTXSID70203444ERROR:#N/AC12H27NON,N-Dimethyldecylamine oxide81.26DTXSID70421902605-79-04

C14H18O4Diisopropyl phthalateBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2040731605-45-8Diisopropyl phthalateCC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CQWDBCIAVABMJPP-UHFFFAOYSA-NC14H18O4250.120509062D-QSAR-ReadyDTXCID0020731CC(C)OC(=O)C1=CC=CC=C1C(=O)OC(C)CQWDBCIAVABMJPP-UHFFFAOYSA-NC14H18O4250.12050906C7 H14 N2 O3 SAldicarb sulfoxide82.39DTXSID10331614ERROR:#N/AC10H15NO2SN-Butylbenzenesulfonamide63.64DTXSID70275403622-84-24

C7H4ClNO26-Chloro-2,3-dihydrobenzoxazol-2-oneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID204154519932-84-46-Chloro-2,3-dihydrobenzoxazol-2-oneClC1=CC2=C(NC(=O)O2)C=C1MATCZHXABVLZIE-UHFFFAOYSA-NC7H4ClNO2168.99305612D-QSAR-ReadyDTXCID0021545ClC1=CC2=C(NC(=O)O2)C=C1MATCZHXABVLZIE-UHFFFAOYSA-NC7H4ClNO2168.9930561C15 H15 N O2Phenethyl anthranilate99.57DTXSID50258614ERROR:#N/AC15H29NO3N-Dodecanoyl-N-methylglycine95.86DTXSID704201197-78-94

C10H13ClO6-ChlorothymolBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID204154789-68-96-ChlorothymolCC(C)C1=CC(Cl)=C(C)C=C1OKFZXVMNBUMVKLN-UHFFFAOYSA-NC10H13ClO184.06549272D-QSAR-ReadyDTXCID0021547CC(C)C1=CC(Cl)=C(C)C=C1OKFZXVMNBUMVKLN-UHFFFAOYSA-NC10H13ClO184.0654927C10 H19 N5 OPrometon98.7DTXSID60223414ERROR:#N/AC30H32ClN3O8SNelivaptan98.87DTXSID7047358439687-69-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2041880644-64-4DimetilanCN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1RDBIYWSVMRVKSG-UHFFFAOYSA-NC10H16N4O3240.1222403912D-QSAR-ReadyDTXCID0021880CN(C)C(=O)OC1=NN(C(=O)N(C)C)C(C)=C1RDBIYWSVMRVKSG-UHFFFAOYSA-NC10H16N4O3240.122240391C19 H17 Cl2 N O3FR16735699.49DTXSID10481744C6H6N2OC6H6N2ONiacinamide84.51DTXSID202092998-92-04

C14H12O6SSulisobenzoneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID20424364065-45-6SulisobenzoneCOC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=OCXVGEDCSTKKODG-UHFFFAOYSA-NC14H12O6S308.035459282D-QSAR-ReadyDTXCID0022436COC1=C(C=C(C(=O)C2=CC=CC=C2)C(O)=C1)S(O)(=O)=OCXVGEDCSTKKODG-UHFFFAOYSA-NC14H12O6S308.03545928C9 H6 N2 S32-(Thiocyanomethylthio)benzothiazole97.8DTXSID60326474ERROR:#N/AC6H7NONicotinyl alcohol85.97DTXSID6023367100-55-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00716mM20mMDMSODTXSID204439395-45-4DimethylglyoximeCC(=NO)C(C)=NOJGUQDUKBUKFFRO-GGWOSOGESA-NC4H8N2O2116.0585775062D-QSAR-ReadyDTXCID70197754CC(N=O)C(C)N=OWTPHDERCPWEBOS-UHFFFAOYSA-NC4H8N2O2116.058577506C7 H4 Cl N S2-Chlorobenzothiazole99.48DTXSID20522894ERROR:#N/AC20H26O2Norethindrone54.42DTXSID902338068-22-44

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID204455926399-36-0ProfluralinCCCN(CC1CC1)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=OITVQAKZNYJEWKS-UHFFFAOYSA-NC14H16F3N3O4347.1092904962D-QSAR-ReadyDTXCID0024559CCCN(CC1CC1)C1=C(C=C(C=C1[N+]([O-])=O)C(F)(F)F)[N+]([O-])=OITVQAKZNYJEWKS-UHFFFAOYSA-NC14H16F3N3O4347.109290496C18 H15 O PTriphenylphosphine oxide99.17DTXSID20221214ERROR:#N/AC15H13N3O3SOxfendazole82.32DTXSID904411253716-50-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID20449796961-82-62-ChlorobenzenesulfonamideNS(=O)(=O)C1=CC=CC=C1ClJCCBZCMSYUSCFM-UHFFFAOYSA-NC6H6ClNO2S190.98077732D-QSAR-ReadyDTXCID0024979NS(=O)(=O)C1=CC=CC=C1ClJCCBZCMSYUSCFM-UHFFFAOYSA-NC6H6ClNO2S190.9807773C11 H10 Cl N O3 SBenazolin-ethyl98.98DTXSID70416214C9H19NO4C9H19NO4Panthenol88.47DTXSID304459816485-10-24

C21H23FN2O3SBesonprodilBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2047270253450-09-8BesonprodilFC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1FCBQJNCAKZSIAH-UHFFFAOYSA-NC21H23FN2O3S402.1413419462D-QSAR-ReadyDTXCID0027270FC1=CC=C(CC2CCN(CCS(=O)C3=CC=C4NC(=O)OC4=C3)CC2)C=C1FCBQJNCAKZSIAH-UHFFFAOYSA-NC21H23FN2O3S402.141341946C24 H33 F O6Flurandrenolide99.45DTXSID20474344C23H22N2O4C23H22N2O4PD-033394160.71DTXSID2047307501027-49-24

C17H19F3N2O4SCP-114271BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2047274113734-18-2CP-114271CC(CC1=CC=C(OCC(O)=O)C=C1)NCC(O)C1=CSC(=N1)C(F)(F)FYVIXXPCJZAUQHJ-UHFFFAOYSA-NC17H19F3N2O4S404.1017627632D-QSAR-ReadyDTXCID0027274CC(CC1=CC=C(OCC(O)=O)C=C1)NCC(O)C1=CSC(=N1)C(F)(F)FYVIXXPCJZAUQHJ-UHFFFAOYSA-NC17H19F3N2O4S404.101762763C9 H10 Cl2 N2 O2Linuron99.56DTXSID20241634ERROR:#N/AC13H15Cl2N3Penconazole96.38DTXSID804226066246-88-64

C22H21FN2O3CP-457677BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2047278214535-77-0CP-457677CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C(F)C=C2)C=C1UHBUSMAHWHZQKS-UHFFFAOYSA-NC22H21FN2O3380.1536207072D-QSAR-ReadyDTXCID0027278CC(C)(O)C1=CC=C(CNC(=O)C2=CC=CN=C2OC2=CC=C(F)C=C2)C=C1UHBUSMAHWHZQKS-UHFFFAOYSA-NC22H21FN2O3380.153620707C9 H17 N5 SAmetryn98.11DTXSID10238694ERROR:#N/AC10H22O6Pentaethylene glycol99.1DTXSID40275794792-15-84

C23H22N2O4PD-0333941BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2047307501027-49-2PD-0333941CC1=C(CCOC2=CC=CC3=C2C=CN3CCC(O)=O)N=C(O1)C1=CC=CC=C1OMSPUVWUIHNYCS-UHFFFAOYSA-NC23H22N2O4390.1579571962D-QSAR-ReadyDTXCID0027307CC1=C(CCOC2=CC=CC3=C2C=CN3CCC(O)=O)N=C(O1)C1=CC=CC=C1OMSPUVWUIHNYCS-UHFFFAOYSA-NC23H22N2O4390.157957196C12 H13 N3Pyrimethanil98.41DTXSID80348774C19H20O4C19H20O4Pentane-1,5-diyl dibenzoate97.45DTXSID50475386624-73-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00713mM20mMDMSODTXSID2047351464930-42-5SSR 240612Cl.COC1=CC2=CC=C(C=C2C=C1)S(=O)(=O)N[C@H](CC(=O)N[C@H](CC1=CC=C(CN2[C@@H](C)CCC[C@H]2C)C=C1)C(=O)N(C)C(C)C)C1=CC2=C(OCO2)C=C1GLHHFOSVBQQNAW-GDYXXZBVSA-NC42H53ClN4O7S792.33234892D-QSAR-ReadyDTXCID30197210COc1ccc2cc(ccc2c1)S(=O)(=O)NC(CC(=O)NC(Cc1ccc(CN2C(C)CCCC2C)cc1)C(=O)N(C)C(C)C)c1ccc2OCOc2c1QGWIQIAWOCJRPI-UHFFFAOYSA-NC42H52N4O7S756.355671204C12 H23 N ON-Octyl-2-pyrrolidone99.55DTXSID40364354ERROR:#N/AC21H15F2N5OPharmaGSID_4733080.424

C23H23BrCl2N4OSurinabantBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID2047357288104-79-0SurinabantCCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1HMXDWDSNPRNUKI-UHFFFAOYSA-NC23H23BrCl2N4O520.043232D-QSAR-ReadyDTXCID0027357CCC1=C(N(N=C1C(=O)NN1CCCCC1)C1=CC=C(Cl)C=C1Cl)C1=CC=C(Br)C=C1HMXDWDSNPRNUKI-UHFFFAOYSA-NC23H23BrCl2N4O520.04323C17 H16 Cl N3 OAmoxapine97.75DTXSID70225984ERROR:#N/AC31H49N5O4PharmaGSID_4852169.31DTXSID80485211191914-21-24

C24H33FO6FlurandrenolideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID20474341524-88-5FlurandrenolideCC1(C)O[C@@H]2C[C@H]3[C@@H]4C[C@H](F)C5=CC(=O)CC[C@]5(C)[C@H]4[C@@H](O)C[C@]3(C)[C@@]2(O1)C(=O)COPOPFMWWJOGLOIF-XWCQMRHXSA-NC24H33FO6436.2261169462D-QSAR-ReadyDTXCID50210238CC1(C)OC2CC3C4CC(F)C5=CC(=O)CCC5(C)C4C(O)CC3(C)C2(O1)C(=O)COPOPFMWWJOGLOIF-UHFFFAOYSA-NC24H33FO6436.226116946C19 H26 O24-Androstene-3,17-dione98.74DTXSID80245234C15H15NO2C15H15NO2Phenethyl anthranilate68.81DTXSID5025861133-18-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00716mM20mMDMSODTXSID20476946119-47-7Quinine hydrochloride dihydrateO.O.Cl.[H][C@]1(C[C@@H]2CC[N@]1C[C@@H]2C=C)[C@H](O)C1=CC=NC2=C1C=C(OC)C=C2MPQKYZPYCSTMEI-FLZPLBAKSA-NC20H29ClN2O4396.18158512D-QSAR-ReadyDTXCID40196991[H]C12CCN(CC1C=C)C(C2)C(O)c1ccnc2ccc(OC)cc12LOUPRKONTZGTKE-UHFFFAOYSA-NC20H24N2O2324.183778021C20 H26 O2Norethindrone98.75DTXSID90233804ERROR:#N/AC12H9NSPhenothiazine76.34DTXSID502112692-84-24

C19H20O4ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302020585-68-7Benzyl butyl phthalateCCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1IRIAEXORFWYRCZ-UHFFFAOYSA-NC19H20O4312.1361591242D-QSAR-ReadyDTXCID70205CCCCOC(=O)C1=C(C=CC=C1)C(=O)OCC1=CC=CC=C1IRIAEXORFWYRCZ-UHFFFAOYSA-NC19H20O4312.136159124C18 H19 Cl N2 O2Halofenozide98.64DTXSID40326194ERROR:#N/AC18H16F3NO4Picoxystrobin98.63DTXSID9047542117428-22-54

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302033277-92-9Citric acidOC(=O)CC(O)(CC(O)=O)C(O)=OKRKNYBCHXYNGOX-UHFFFAOYSA-NC6H8O7192.0270025982D-QSAR-ReadyDTXCID50332OC(=O)CC(O)(CC(O)=O)C(O)=OKRKNYBCHXYNGOX-UHFFFAOYSA-NC6H8O7192.027002598C21 H15 F2 N5 OPharmaGSID_4733099.7DTXSID90473304C17H19NO3C17H19NO3Piperine98.54DTXSID302180594-62-24

C14H21N3O3STolazamideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30213581156-19-0TolazamideCC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1OUDSBRTVNLOZBN-UHFFFAOYSA-NC14H21N3O3S311.1303627222D-QSAR-ReadyDTXCID401358CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NN1CCCCCC1OUDSBRTVNLOZBN-UHFFFAOYSA-NC14H21N3O3S311.130362722C23 H22 N2 O4PD-033394179.86DTXSID20473074ERROR:#N/AC19H30O5Piperonyl butoxide95.6DTXSID102116651-03-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3021485121-91-51,3-Benzenedicarboxylic acidOC(=O)C1=CC(=CC=C1)C(O)=OQQVIHTHCMHWDBS-UHFFFAOYSA-NC8H6O4166.0266086732D-QSAR-ReadyDTXCID301485OC(=O)C1=CC(=CC=C1)C(O)=OQQVIHTHCMHWDBS-UHFFFAOYSA-NC8H6O4166.026608673C21 H23 F N2 O3 SBesonprodil98.46DTXSID20472704C14H14ClN3O2SC14H14ClN3O2SPirinixic acid98.96DTXSID402029050892-23-44

C17H19NO3PiperineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302180594-62-2PiperineO=C(\C=C\C=C\C1=CC=C2OCOC2=C1)N1CCCCC1MXXWOMGUGJBKIW-YPCIICBESA-NC17H19NO3285.1364934762D-QSAR-ReadyDTXCID90911494O=C(\C=C/C=C/C1=CC2=C(OCO2)C=C1)N1CCCCC1C17H19NO3285.136493476C23 H24 Cl N3 O5Ingliforib97.96DTXSID40472524ERROR:#N/AC10H19N5OPrometon99.19DTXSID60223411610-18-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3023685134308-13-7TolcaponeCC1=CC=C(C=C1)C(=O)C1=CC(O)=C(O)C(=C1)[N+]([O-])=OMIQPIUSUKVNLNT-UHFFFAOYSA-NC14H11NO5273.0637224582D-QSAR-ReadyDTXCID903685CC1=CC=C(C=C1)C(=O)C1=CC(O)=C(O)C(=C1)[N+]([O-])=OMIQPIUSUKVNLNT-UHFFFAOYSA-NC14H11NO5273.06372245897.065C17H18N2O4C17H18N2O4Propane-1,3-diyl bis(4-aminobenzoate)59.46DTXSID304496057609-64-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302428781335-77-5ImazethapyrCCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=OXVOKUMIPKHGGTN-UHFFFAOYSA-NC15H19N3O3289.1426414842D-QSAR-ReadyDTXCID004287CCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=OXVOKUMIPKHGGTN-UHFFFAOYSA-NC15H19N3O3289.142641484C12 H9 NCarbazole98.38DTXSID40202484ERROR:#N/AC10H20NO4PSPropetamphos57.74DTXSID703247031218-83-44

C7H5N3O2S2-Amino-6-nitrobenzothiazoleBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30244916285-57-02-Amino-6-nitrobenzothiazoleNC1=NC2=CC=C(C=C2S1)[N+]([O-])=OGPNAVOJCQIEKQF-UHFFFAOYSA-NC7H5N3O2S195.0102475872D-QSAR-ReadyDTXCID304491NC1=NC2=CC=C(C=C2S1)[N+]([O-])=OGPNAVOJCQIEKQF-UHFFFAOYSA-NC7H5N3O2S195.01024758796.175C10H13NO2C10H13NO2Propham84.84DTXSID7020766122-42-94

C13H13N31,3-DiphenylguanidineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3025178102-06-71,3-DiphenylguanidineN=C(NC1=CC=CC=C1)NC1=CC=CC=C1OWRCNXZUPFZXOS-UHFFFAOYSA-NC13H13N3211.1109474312D-QSAR-ReadyDTXCID005178N=C(NC1=CC=CC=C1)NC1=CC=CC=C1OWRCNXZUPFZXOS-UHFFFAOYSA-NC13H13N3211.110947431C17 H16 F3 N O2Flutolanil98.85DTXSID80241094ERROR:#N/AC15H13Cl2F3N2O4Pyraflufen-ethyl90.29DTXSID8034871129630-19-94

C12H22O4ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3027297693-23-2Dodecanedioic acidOC(=O)CCCCCCCCCCC(O)=OTVIDDXQYHWJXFK-UHFFFAOYSA-NC12H22O4230.1518091882D-QSAR-ReadyDTXCID607297OC(=O)CCCCCCCCCCC(O)=OTVIDDXQYHWJXFK-UHFFFAOYSA-NC12H22O4230.15180918892.685C19H25ClN2OSC19H25ClN2OSPyridaben74.49DTXSID503257396489-71-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302936441317-15-14-Methoxy-2-methyl-N-phenylanilineCOC1=CC=C(NC2=CC=CC=C2)C(C)=C1CYMPUOGZUXAIMY-UHFFFAOYSA-NC14H15NO213.1153641072D-QSAR-ReadyDTXCID909364COC1=CC=C(NC2=CC=CC=C2)C(C)=C1CYMPUOGZUXAIMY-UHFFFAOYSA-NC14H15NO213.115364107C14 H17 N O27-Diethylamino-4-methylcoumarin98.11DTXSID90250354C13H12N4O3C13H12N4O3Pyrinuron61.25DTXSID104236053558-25-14

C11H11Cl2NO2BenoxacorBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID302957298730-04-2BenoxacorCC1COC2=C(C=CC=C2)N1C(=O)C(Cl)ClPFJJMJDEVDLPNE-UHFFFAOYSA-NC11H11Cl2NO2259.0166842D-QSAR-ReadyDTXCID809572CC1COC2=C(C=CC=C2)N1C(=O)C(Cl)ClPFJJMJDEVDLPNE-UHFFFAOYSA-NC11H11Cl2NO2259.016684C9 H8 O(2E)-3-Phenylprop-2-enal98.54DTXSID60248344C20H19NO3C20H19NO3Pyriproxyfen98.38DTXSID103264095737-68-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID303233733629-47-9ButralinCCC(C)NC1=C(C=C(C=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=OSPNQRCTZKIBOAX-UHFFFAOYSA-NC14H21N3O4295.1532061682D-QSAR-ReadyDTXCID1012337CCC(C)NC1=C(C=C(C=C1[N+]([O-])=O)C(C)(C)C)[N+]([O-])=OSPNQRCTZKIBOAX-UHFFFAOYSA-NC14H21N3O4295.153206168C22 H28 N2 O3Methoxyfenozide96.27DTXSID30326284ERROR:#N/AC13H11ClN2O4SPyrithiobac82.84DTXSID3037703123342-93-84

C11H19N5SCybutryneBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID303241628159-98-0CybutryneCSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1HDHLIWCXDDZUFH-UHFFFAOYSA-NC11H19N5S253.1361168062D-QSAR-ReadyDTXCID1012416CSC1=NC(NC(C)(C)C)=NC(NC2CC2)=N1HDHLIWCXDDZUFH-UHFFFAOYSA-NC11H19N5S253.136116806C18 H22 O5Zearalenone98.39DTXSID00214604C22H19FN4O3C22H19FN4O3SB28183298.92DTXSID5047324219790-72-44

C22H28N2O3MethoxyfenozideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3032628161050-58-4MethoxyfenozideCOC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1CQCAWEPFNJXQPAN-UHFFFAOYSA-NC22H28N2O3368.209992772D-QSAR-ReadyDTXCID1012628COC1=CC=CC(C(=O)NN(C(=O)C2=CC(C)=CC(C)=C2)C(C)(C)C)=C1CQCAWEPFNJXQPAN-UHFFFAOYSA-NC22H28N2O3368.20999277C18 H30 O41,10-Decanediol dimethacrylate94.5DTXSID70449724ERROR:#N/AC28H38O19Sucrose octaacetate78.63DTXSID3042423126-14-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3034113566-48-34-HydroxyandrostenedioneC[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@]34C)[C@@H]1CCC2=OOSVMTWJCGUFAOD-KZQROQTASA-NC19H26O3302.1881946972D-QSAR-ReadyDTXCID90911595CC12CCC3C(CCC4=C(O)C(=O)CCC34C)C1CCC2=OC19H26O3302.188194697C18 H20 O4Diofenolan96.45DTXSID20418844ERROR:#N/AC14H12N4O2SSulfaquinoxaline92.05DTXSID804242459-40-54

C12H10F3N3O4NilutamideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID303416563612-50-0NilutamideCC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)FXWXYUMMDTVBTOU-UHFFFAOYSA-NC12H10F3N3O4317.0623403032D-QSAR-ReadyDTXCID1014165CC1(C)NC(=O)N(C1=O)C1=CC(=C(C=C1)[N+]([O-])=O)C(F)(F)FXWXYUMMDTVBTOU-UHFFFAOYSA-NC12H10F3N3O4317.062340303C22 H34 O7Forskolin97.32DTXSID80404844C18H14N4O5SC18H14N4O5SSulfasalazine97.28DTXSID0021256599-79-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30345832122-70-5Ethyl 1-naphthaleneacetateCCOC(=O)CC1=CC=CC2=C1C=CC=C2XIDPSKQLXKCVQN-UHFFFAOYSA-NC14H14O2214.0993796912D-QSAR-ReadyDTXCID1014583CCOC(=O)CC1=CC=CC2=C1C=CC=C2XIDPSKQLXKCVQN-UHFFFAOYSA-NC14H14O2214.09937969196.895C23H23BrCl2N4OC23H23BrCl2N4OSurinabant91.7DTXSID2047357288104-79-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3034664114311-32-9ImazamoxCOCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=ONUPJIGQFXCQJBK-UHFFFAOYSA-NC15H19N3O4305.1375561042D-QSAR-ReadyDTXCID1014664COCC1=CN=C(C2=NC(C)(C(C)C)C(=O)N2)C(=C1)C(O)=ONUPJIGQFXCQJBK-UHFFFAOYSA-NC15H19N3O4305.13755610498.515ERROR:#N/AC9H15Cl6O4PTDCPP95.1DTXSID902626113674-87-84

C10H8ClN3OChloridazonBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30348721698-60-8ChloridazonNC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1WYKYKTKDBLFHCY-UHFFFAOYSA-NC10H8ClN3O221.03558962D-QSAR-ReadyDTXCID1014872NC1=C(Cl)C(=O)N(N=C1)C1=CC=CC=C1WYKYKTKDBLFHCY-UHFFFAOYSA-NC10H8ClN3O221.0355896C12 H15 N3 O32,4,6-Tris(allyloxy)-1,3,5-triazine97.67DTXSID80377544ERROR:#N/AC16H22ClN3OTebuconazole78.55DTXSID9032113107534-96-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3036496797-63-7NorgestrelCC[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@H]34)[C@@H]1CC[C@@]2(O)C#CWWYNJERNGUHSAO-XUDSTZEESA-NC21H28O2312.2089301422D-QSAR-ReadyDTXCID90208770CCC12CCC3C(CCC4=CC(=O)CCC34)C1CCC2(O)C#CWWYNJERNGUHSAO-UHFFFAOYSA-NC21H28O2312.208930142C20 H23 F3 N2 O2CP-12272195.45DTXSID90472514C18H24ClN3OC18H24ClN3OTebufenpyrad55.58DTXSID0034223119168-77-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_0074mM20mMDMSODTXSID30413282545-59-72,4,5-T-butotylCCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1GLDWASBMYWLQGG-UHFFFAOYSA-NC14H17Cl3O4354.01924212D-QSAR-ReadyDTXCID1021328CCCCOCCOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1GLDWASBMYWLQGG-UHFFFAOYSA-NC14H17Cl3O4354.0192421C15 H15 Cl N2 O2Chloroxuron98.82DTXSID70402874C17H16ClF3O6SC17H16ClF3O6STembotrione97.18DTXSID5047037335104-84-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30414053011-89-02-Chloro-4-nitrobenzamideNC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=OGFGSZUNNBQXGMK-UHFFFAOYSA-NC7H5ClN2O3199.99886972D-QSAR-ReadyDTXCID1021405NC(=O)C1=C(Cl)C=C(C=C1)[N+]([O-])=OGFGSZUNNBQXGMK-UHFFFAOYSA-NC7H5ClN2O3199.9988697C21 H30 O317alpha-Hydroxyprogesterone98.16DTXSID60407474ERROR:#N/AC10H7N3SThiabendazole86.79DTXSID0021337148-79-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3041661611-20-12-HydroxybenzonitrileOC1=C(C=CC=C1)C#NCHZCERSEMVWNHL-UHFFFAOYSA-NC7H5NO119.0371137852D-QSAR-ReadyDTXCID1021661OC1=C(C=CC=C1)C#NCHZCERSEMVWNHL-UHFFFAOYSA-NC7H5NO119.037113785C28 H30 N2 O3C.I. Solvent Red 4996.47DTXSID30417444C12H14N4O4S2C12H14N4O4S2Thiophanate-methyl91.94DTXSID102433823564-05-84

C18H22ClNO3Cloquintocet-mexylBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID304179499607-70-2Cloquintocet-mexylCCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12COYBRKAVBMYYSF-UHFFFAOYSA-NC18H22ClNO3335.12882132D-QSAR-ReadyDTXCID1021794CCCCCC(C)OC(=O)COC1=CC=C(Cl)C2=CC=CN=C12COYBRKAVBMYYSF-UHFFFAOYSA-NC18H22ClNO3335.1288213C14 H13 N3Mepanipyrim97.22DTXSID40421214C14H21N3O3SC14H21N3O3STolazamide63.01DTXSID30213581156-19-04

C11H21N5SDimethametrynBF00173505EPA_MIXTURE_00717mM20mMDMSODTXSID304187322936-75-0DimethametrynCCNC1=NC(SC)=NC(NC(C)C(C)C)=N1IKYICRRUVNIHPP-UHFFFAOYSA-NC11H21N5S255.151766872D-QSAR-ReadyDTXCID1021873CCNC1=NC(SC)=NC(NC(C)C(C)C)=N1IKYICRRUVNIHPP-UHFFFAOYSA-NC11H21N5S255.15176687C15 H11 N O21-Amino-2-methylanthraquinone99.31DTXSID70200574ERROR:#N/AC14H16ClN3O2Triadimefon58.15DTXSID302389743121-43-34

C10H8O3SERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3042394130-14-3Sodium 1-naphthalenesulfonate[Na+].[O-]S(=O)(=O)C1=CC=CC2=C1C=CC=C2HIEHAIZHJZLEPQ-UHFFFAOYSA-MC10H7NaO3S230.001359542D-QSAR-ReadyDTXCID209777OS(=O)(=O)C1=CC=CC2=C1C=CC=C2PSZYNBSKGUBXEH-UHFFFAOYSA-NC10H8O3S208.019415292C21 H28 O2Norgestrel98.55DTXSID30364964C20H22O6C20H22O6Triethylene glycol dibenzoate97.66DTXSID7029611120-56-94

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3044201111974-72-2Quetiapine fumarateOC(=O)\C=C\C(O)=O.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=CC=C2.OCCOCCN1CCN(CC1)C1=NC2=CC=CC=C2SC2=C1C=CC=C2ZTHJULTYCAQOIJ-WXXKFALUSA-NC46H54N6O8S2882.344455071MS-ReadyDTXCID903546OCCOCCN1CCN(CC1)C1=NC2=C(SC3=C1C=CC=C3)C=CC=C2URKOMYMAXPYINW-UHFFFAOYSA-NC21H25N3O2S383.166748231C8 H14 N4 O7Diazolidinyl urea83.26DTXSID00295594C15H15ClF3N3OC15H15ClF3N3OTriflumizole93.82DTXSID203250068694-11-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3044203112529-15-4Pioglitazone hydrochlorideCl.CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1GHUUBYQTCDQWRA-UHFFFAOYSA-NC19H21ClN2O3S392.09614142D-QSAR-ReadyDTXCID1017129CCC1=CN=C(CCOC2=CC=C(CC3SC(=O)NC3=O)C=C2)C=C1HYAFETHFCAUJAY-UHFFFAOYSA-NC19H20N2O3S356.119463686C14 H18 O4Diisopropyl phthalate99DTXSID20407314ERROR:#N/AC18H15O4PTriphenyl phosphate91.61DTXSID1021952115-86-61

C9H19NO4PanthenolBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID304459816485-10-2PanthenolCC(C)(CO)C(O)C(=O)NCCCOSNPLKNRPJHDVJA-UHFFFAOYSA-NC9H19NO4205.1314080962D-QSAR-ReadyDTXCID1024598CC(C)(CO)C(O)C(=O)NCCCOSNPLKNRPJHDVJA-UHFFFAOYSA-NC9H19NO4205.131408096C20 H30 O217-Methyltestosterone98.83DTXSID10336644C18H15OPC18H15OPTriphenylphosphine oxide95.42DTXSID2022121791-28-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID30446272592-95-21H-Benzotriazol-1-olON1N=NC2=C1C=CC=C2ASOKPJOREAFHNY-UHFFFAOYSA-NC6H5N3O135.0432617932D-QSAR-ReadyDTXCID1024627ON1N=NC2=C1C=CC=C2ASOKPJOREAFHNY-UHFFFAOYSA-NC6H5N3O135.043261793C17 H12 Cl2 N2 OFenarimol98.97DTXSID20323904ERROR:#N/AC18H39O7PTris(2-butoxyethyl) phosphate79.47DTXSID502175878-51-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00711mM20mMDMSODTXSID30446794724-48-5Octylphosphonic acidCCCCCCCCP(O)(O)=ONJGCRMAPOWGWMW-UHFFFAOYSA-NC8H19O3P194.107181472D-QSAR-ReadyDTXCID1024679CCCCCCCCP(O)(O)=ONJGCRMAPOWGWMW-UHFFFAOYSA-NC8H19O3P194.10718147C22 H25 N O3AM58099.41DTXSID5040758497.635

C17H18N2O4Propane-1,3-diyl bis(4-aminobenzoate)BF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID304496057609-64-0Propane-1,3-diyl bis(4-aminobenzoate)NC1=CC=C(C=C1)C(=O)OCCCOC(=O)C1=CC=C(N)C=C1YPACMOORZSDQDQ-UHFFFAOYSA-NC17H18N2O4314.1266570682D-QSAR-ReadyDTXCID1024960NC1=CC=C(C=C1)C(=O)OCCCOC(=O)C1=CC=C(N)C=C1YPACMOORZSDQDQ-UHFFFAOYSA-NC17H18N2O4314.126657068C14 H13 F4 N3 O2 SFlufenacet99.61DTXSID2032552497.515

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID3047263349495-42-7PharmaGSID_47263CCN1N=C(C)C2=C1C(=O)NCC(=N2)C1=CC=C(O)C=C1BEOZJBLIRPRMJM-UHFFFAOYSA-NC15H16N4O2284.1273257712D-QSAR-ReadyDTXCID1027263CCN1N=C(C)C2=C1C(=O)NCC(=N2)C1=CC=C(O)C=C1BEOZJBLIRPRMJM-UHFFFAOYSA-NC15H16N4O2284.127325771C15 H28 O24,4'-Propane-2,2-diyldicyclohexanol92.97DTXSID0044993494.055

C17H25N7OCP-642931BF00173505EPA_MIXTURE_00710mM20mMDMSODTXSID3047267NOCAS_47267CP-642931C[C@@H](O)C1=NC(=CC=N1)N1[C@@H](C)CN(C[C@H]1C)C1=NC(C)=NC(C)=N1FTEQMUXMWCGJAF-GRYCIOLGSA-NC17H25N7O343.2120584532D-QSAR-ReadyDTXCID60210204CC(O)c1nccc(n1)N1C(C)CN(CC1C)c1nc(C)nc(C)n1FTEQMUXMWCGJAF-UHFFFAOYSA-NC17H25N7O343.212058453C13 H15 N O1,3-Dihydro-1,3,3-trimethyl-2H-indol-2-ylidene acetaldehyde98.99DTXSID7052579499.915

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402024886-74-8CarbazoleN1C2=CC=CC=C2C2=C1C=CC=C2UJOBWOGCFQCDNV-UHFFFAOYSA-NC12H9N167.0734992942D-QSAR-ReadyDTXCID40248N1C2=CC=CC=C2C2=C1C=CC=C2UJOBWOGCFQCDNV-UHFFFAOYSA-NC12H9N167.073499294C14 H20 Cl N O2Acetochlor97.75DTXSID8023848496.615

C14H14ClN3O2SPirinixic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402029050892-23-4Pirinixic acidCC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1SZRPDCCEHVWOJX-UHFFFAOYSA-NC14H14ClN3O2S323.04952562D-QSAR-ReadyDTXCID00290CC1=C(C)C(NC2=NC(SCC(O)=O)=NC(Cl)=C2)=CC=C1SZRPDCCEHVWOJX-UHFFFAOYSA-NC14H14ClN3O2S323.0495256C18 H18 O5Diethylene glycol dibenzoate99.63DTXSID0026967457.35

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402029620265-96-74-Chloroaniline hydrochlorideCl.NC1=CC=C(Cl)C=C1ISJBQSJDQZLCSF-UHFFFAOYSA-NC6H7Cl2N162.99555462D-QSAR-ReadyDTXCID50295NC1=CC=C(Cl)C=C1QSNSCYSYFYORTR-UHFFFAOYSA-NC6H6ClN127.0188769C14 H19 N OEthoxyquin99.55DTXSID90205824ERROR:#N/AC5H8ClN556.185

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4020321113-92-8Chlorpheniramine maleateOC(=O)\C=C/C([O-])=O.C[NH+](C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1DBAKFASWICGISY-BTJKTKAUSA-NC20H23ClN2O4390.13463492D-QSAR-ReadyDTXCID402804CN(C)CCC(C1=CC=C(Cl)C=C1)C1=NC=CC=C1SOYKEARSMXGVTM-UHFFFAOYSA-NC16H19ClN2274.1236763C17 H13 Cl F N3 OEpoxiconazole98.34DTXSID1040372460.055

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402061290-49-3EthylphenylacetylureaCCC(C(=O)NC(N)=O)C1=CC=CC=C1AJOQSQHYDOFIOX-UHFFFAOYSA-NC11H14N2O2206.1055276992D-QSAR-ReadyDTXCID40612CCC(C(=O)NC(N)=O)C1=CC=CC=C1AJOQSQHYDOFIOX-UHFFFAOYSA-NC11H14N2O2206.105527699C14 H15 N ON-Benzyl-N-hydroxy-1-phenylmethanamine90.92DTXSID30447024ERROR:#N/AC12H16O462.575

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4021135842-07-9C.I. Solvent Yellow 14OC1=CC=C2C=CC=CC2=C1N=NC1=CC=CC=C1MRQIXHXHHPWVIL-ISLYRVAYSA-NC16H12N2O248.0949630142D-QSAR-ReadyDTXCID201135OC1=CC=C2C=CC=CC2=C1\N=N\C1=CC=CC=C1MRQIXHXHHPWVIL-ISLYRVAYSA-NC16H12N2O248.094963014C17 H20 N2 OMichler's ketone98.96DTXSID2020894493.465

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4021218117-39-5QuercetinOC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1REFJWTPEDVJJIY-UHFFFAOYSA-NC15H10O7302.0426526622D-QSAR-ReadyDTXCID001218OC1=CC2=C(C(O)=C1)C(=O)C(O)=C(O2)C1=CC(O)=C(O)C=C1REFJWTPEDVJJIY-UHFFFAOYSA-NC15H10O7302.042652662C20 H22 O6Triethylene glycol dibenzoate99.52DTXSID7029611491.885

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4021559728-40-52,6-Di-tert-butyl-4-nitrophenolCC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=OFCGKUUOTWLWJHE-UHFFFAOYSA-NC14H21NO3251.152143542D-QSAR-ReadyDTXCID201559CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)[N+]([O-])=OFCGKUUOTWLWJHE-UHFFFAOYSA-NC14H21NO3251.1521435499.19557.515

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4021975122-39-4DiphenylamineN(C1=CC=CC=C1)C1=CC=CC=C1DMBHHRLKUKUOEG-UHFFFAOYSA-NC12H11N169.0891493582D-QSAR-ReadyDTXCID001975N(C1=CC=CC=C1)C1=CC=CC=C1DMBHHRLKUKUOEG-UHFFFAOYSA-NC12H11N169.089149358C11 H19 N5 SCybutryne98.11DTXSID3032416499.935

C16H12O4FormononetinBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4022311485-72-3FormononetinCOC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=OHKQYGTCOTHHOMP-UHFFFAOYSA-NC16H12O4268.0735588662D-QSAR-ReadyDTXCID502311COC1=CC=C(C=C1)C1=COC2=C(C=CC(O)=C2)C1=OHKQYGTCOTHHOMP-UHFFFAOYSA-NC16H12O4268.073558866C12 H19 Cl N O3 PCrufomate99.35DTXSID10375154ERROR:#N/AC12H10N2O271.765

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402236753-16-7EstroneC[C@]12CC[C@H]3[C@@H](CCC4=C3C=CC(O)=C4)[C@@H]1CCC2=ODNXHEGUUPJUMQT-CBZIJGRNSA-NC18H22O2270.1619799482D-QSAR-ReadyDTXCID10209143CC12CCC3C(CCC4=C3C=CC(O)=C4)C1CCC2=ODNXHEGUUPJUMQT-UHFFFAOYSA-NC18H22O2270.161979948C24 H29 Cl O4Cyproterone acetate97.81DTXSID5020366499.935

C10H12O3PropylparabenBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402252794-13-3PropylparabenCCCOC(=O)C1=CC=C(O)C=C1QELSKZZBTMNZEB-UHFFFAOYSA-NC10H12O3180.0786442462D-QSAR-ReadyDTXCID602527CCCOC(=O)C1=CC=C(O)C=C1QELSKZZBTMNZEB-UHFFFAOYSA-NC10H12O3180.07864424698.2660.855

C13H8Br3NO2TribromsalanBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID402618187-10-5TribromsalanOC1=C(Br)C=C(Br)C=C1C(=O)NC1=CC=C(Br)C=C1KVSKGMLNBAPGKH-UHFFFAOYSA-NC13H8Br3NO2446.8105182D-QSAR-ReadyDTXCID606181OC1=C(Br)C=C(Br)C=C1C(=O)NC1=CC=C(Br)C=C1KVSKGMLNBAPGKH-UHFFFAOYSA-NC13H8Br3NO2446.810518C18 H16 F3 N O4Picoxystrobin99.09DTXSID9047542499.995

C18H19NO4ERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID40276045809-23-42-[4-(Diethylamino)-2-hydroxybenzoyl]benzoic acidCCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=OFQNKTJPBXAZUGC-UHFFFAOYSA-NC18H19NO4313.1314080962D-QSAR-ReadyDTXCID507604CCN(CC)C1=CC(O)=C(C=C1)C(=O)C1=C(C=CC=C1)C(O)=OFQNKTJPBXAZUGC-UHFFFAOYSA-NC18H19NO4313.131408096C16 H14 F2 N3 Na O4 SPantoprazole sodium94.69DTXSID70442154C19H16O4C19H16O4Warfarin79.7DTXSID5023742 81-81-24

C12H9F2N5O2SFlumetsulamBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID403261598967-40-9FlumetsulamCC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1FRXCPQSJAVKGONC-UHFFFAOYSA-NC12H9F2N5O2S325.044502052D-QSAR-ReadyDTXCID2012615CC1=NC2=NC(=NN2C=C1)S(=O)(=O)NC1=C(F)C=CC=C1FRXCPQSJAVKGONC-UHFFFAOYSA-NC12H9F2N5O2S325.04450205C19 H20 Cl N O4Bezafibrate78.86DTXSID30298694ERROR:#N/AC30H35N6O3P97.815

C18H19ClN2O2HalofenozideBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4032619112226-61-6HalofenozideCC(C)(C)N(NC(=O)C1=CC=C(Cl)C=C1)C(=O)C1=CC=CC=C1CNKHSLKYRMDDNQ-UHFFFAOYSA-NC18H19ClN2O2330.11350562D-QSAR-ReadyDTXCID2012619CC(C)(C)N(NC(=O)C1=CC=C(Cl)C=C1)C(=O)C1=CC=CC=C1CNKHSLKYRMDDNQ-UHFFFAOYSA-NC18H19ClN2O2330.1135056C21 H26 N2 O3Vincamine98.78DTXSID90401344C8H9NO2C8H9NO297.755

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID403266766230-04-4EsfenvalerateCC(C)[C@H](C(=O)O[C@H](C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1NYPJDWWKZLNGGM-RPWUZVMVSA-NC25H22ClNO3419.12882132D-QSAR-ReadyDTXCID30621CC(C)C(C(=O)OC(C#N)C1=CC=CC(OC2=CC=CC=C2)=C1)C1=CC=C(Cl)C=C1NYPJDWWKZLNGGM-UHFFFAOYSA-NC25H22ClNO3419.1288213C20 H21 N O35HPP-3399.26DTXSID10469704C12H23NOC12H23NO96.715

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4040002131-70-4Monobutyl phthalateCCCCOC(=O)C1=C(C=CC=C1)C(O)=OYZBOVSFWWNVKRJ-UHFFFAOYSA-NC12H14O4222.0892089312D-QSAR-ReadyDTXCID2020002CCCCOC(=O)C1=C(C=CC=C1)C(O)=OYZBOVSFWWNVKRJ-UHFFFAOYSA-NC12H14O4222.089208931C11 H21 N5 SDimethametryn98.16DTXSID30418734ERROR:#N/AC10H21N496.575

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID40412301668-54-82-Methyl-4-amino-6-methoxy-s-triazineCOC1=NC(C)=NC(N)=N1NXFQWRWXEYTOTK-UHFFFAOYSA-NC5H8N4O140.0698108942D-QSAR-ReadyDTXCID2021230COC1=NC(C)=NC(N)=N1NXFQWRWXEYTOTK-UHFFFAOYSA-NC5H8N4O140.069810894C30 H32 Cl N3 O8 SNelivaptan97.7DTXSID70473584C12H13NO2C12H13NO294.125

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_0074mM20mMDMSODTXSID404136319719-28-92,4-Dichlorophenylacetic acidOC(=O)CC1=C(Cl)C=C(Cl)C=C1GXMWLJKTGBZMBH-UHFFFAOYSA-NC8H6Cl2O2203.97448482D-QSAR-ReadyDTXCID2021363OC(=O)CC1=C(Cl)C=C(Cl)C=C1GXMWLJKTGBZMBH-UHFFFAOYSA-NC8H6Cl2O2203.9744848C13 H15 Cl2 N3Penconazole98.66DTXSID80422604ERROR:#N/AC12H10N3O390.665

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID40420901541-67-9LauryldiethanolamineCCCCCCCCCCCCN(CCO)CCONKFNBVMJTSYZDV-UHFFFAOYSA-NC16H35NO2273.2667793712D-QSAR-ReadyDTXCID2022090CCCCCCCCCCCCN(CCO)CCONKFNBVMJTSYZDV-UHFFFAOYSA-NC16H35NO2273.266779371C14 H15 N3Cyprodinil98.03DTXSID10323594ERROR:#N/AC14H12O385.335

C14H13N3MepanipyrimBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4042121110235-47-7MepanipyrimCC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1CIFWZNRJIBNXRE-UHFFFAOYSA-NC14H13N3223.1109474312D-QSAR-ReadyDTXCID2022121CC#CC1=CC(C)=NC(NC2=CC=CC=C2)=N1CIFWZNRJIBNXRE-UHFFFAOYSA-NC14H13N3223.110947431C16 H22 Cl N3 OTebuconazole97.73DTXSID90321134ERROR:#N/AC9H16NO7P84.335

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4044793126-83-0Sodium 3-chloro-2-hydroxypropane-1-sulfonate[Na+].OC(CCl)CS([O-])(=O)=OTZLNJNUWVOGZJU-UHFFFAOYSA-MC3H6ClNaO4S195.95730182D-QSAR-ReadyDTXCID1025061OC(CCl)CS(O)(=O)=ODDLBHIIDBLGOTE-UHFFFAOYSA-NC3H7ClO4S173.9753576C25 H32 O4Melengestrol acetate98.5DTXSID50481844ERROR:#N/AC10H8O383.585

C23H24ClN3O5IngliforibBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4047252186392-65-4IngliforibO[C@H]([C@H](CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1C[C@H](O)[C@H](O)C1GVDRRZOORHCTAN-MJUUVYJYSA-NC23H24ClN3O5457.14044862D-QSAR-ReadyDTXCID50210197OC(C(CC1=CC=CC=C1)NC(=O)C1=CC2=CC(Cl)=CC=C2N1)C(=O)N1CC(O)C(O)C1GVDRRZOORHCTAN-UHFFFAOYSA-NC23H24ClN3O5457.1404486C15 H13 Cl2 F3 N2 O4Pyraflufen-ethyl98.46DTXSID80348714ERROR:#N/AC17H19NO482.615

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4047331331623-06-4MK-547[Na+].[Na+].CCCCC1=NC2=C(C=C1)[C@@H]([C@H]([C@@H]2C1=CC=C(OC)C=C1C[C@H](C)C([O-])=O)C([O-])=O)C1=CC2=C(OCO2)C=C1UYBBLNHJCUVUCT-KODQONTISA-LC31H31NNa2O7575.18959092D-QSAR-ReadyDTXCID80197205CCCCC1=CC=C2C(C(C(C2=N1)C1=CC=C(OC)C=C1CC(C)C(O)=O)C(O)=O)C1=CC2=C(OCO2)C=C1IUHMIOAKWHUFKU-UHFFFAOYSA-NC31H33NO7531.225702407C19 H19 Cl F N O3Flamprop-isopropyl99.03DTXSID60419774ERROR:#N/AC11H6O276.045

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4047335851916-42-2MK-812OC(=O)CCC([O-])=O.CO[C@@H]1COCC[C@@H]1[NH2+][C@@H]1CC[C@](C1)(C(C)C)C(=O)N1CCC2=C(C1)C=C(C=N2)C(F)(F)FWPPJJJUIDYHHSM-PXUYIWLPSA-NC28H40F3N3O7587.2818351292D-QSAR-ReadyDTXCID40197206COC1COCCC1NC1CCC(C1)(C(C)C)C(=O)N1CCC2=NC=C(C=C2C1)C(F)(F)FMTMDXAIUENDNDL-UHFFFAOYSA-NC24H34F3N3O3469.255226456C14 H16 Cl O5 P SCoumaphos97.52DTXSID20203474ERROR:#N/AC11H8N2O71.245

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID4047387NOCAS_47387SAR102779OC(=O)CCC(O)=O.CC(=O)NC1(CCN(CC[C@]2(CN(C(=O)CO2)C2=CC=CC=C2)C2=CC=C(Cl)C(Cl)=C2)CC1)C1=CC=CC(F)=C1XGCWGIQCKROJJU-YNMZEGNTSA-NC35H38Cl2FN3O7701.20708412D-QSAR-ReadyDTXCID30197215CC(=O)NC1(CCN(CCC2(CN(C(=O)CO2)C2=CC=CC=C2)C2=CC(Cl)=C(Cl)C=C2)CC1)C1=CC(F)=CC=C1GZSOMSMPMRBKAO-UHFFFAOYSA-NC31H32Cl2FN3O3583.1804755C12 H14 Cl3 O4 PChlorfenvinphos98.48DTXSID70342504ERROR:#N/AC8H9N4O66.165

C23H22F7IN2O4SFlubendiamideBF00173505EPA_MIXTURE_00715mM20mMDMSODTXSID4047672272451-65-7FlubendiamideCC1=CC(=CC=C1NC(=O)C1=CC=CC(I)=C1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)FZGNITFSDLCMLGI-UHFFFAOYSA-NC23H22F7IN2O4S682.023322D-QSAR-ReadyDTXCID2027672CC1=CC(=CC=C1NC(=O)C1=CC=CC(I)=C1C(=O)NC(C)(C)CS(C)(=O)=O)C(F)(C(F)(F)F)C(F)(F)FZGNITFSDLCMLGI-UHFFFAOYSA-NC23H22F7IN2O4S682.02332C14 H31 N ON,N-Dimethyldodecylamine-N-oxide95.68DTXSID10205144

C13H10O3PhenylparabenBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID404788217696-62-7PhenylparabenOC1=CC=C(C=C1)C(=O)OC1=CC=CC=C1GJLNWLVPAHNBQN-UHFFFAOYSA-NC13H10O3214.0629941822D-QSAR-ReadyDTXCID0027858OC1=CC=C(C=C1)C(=O)OC1=CC=CC=C1GJLNWLVPAHNBQN-UHFFFAOYSA-NC13H10O3214.062994182C22 H18 N2 O4Famoxadone99.01DTXSID80345884

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID404819113680-35-84,4'-Methylenebis(2,6-diethylaniline)CCC1=CC(CC2=CC(CC)=C(N)C(CC)=C2)=CC(CC)=C1NNWIVYGKSHSJHEF-UHFFFAOYSA-NC21H30N2310.2408989742D-QSAR-ReadyDTXCID5028166CCC1=CC(CC2=CC(CC)=C(N)C(CC)=C2)=CC(CC)=C1NNWIVYGKSHSJHEF-UHFFFAOYSA-NC21H30N2310.240898974C26 H28 Cl2 N4 O4Ketoconazole96.57DTXSID70298794

C10H15NO4-ButyloxyanilineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID40481994344-55-24-ButyloxyanilineCCCCOC1=CC=C(N)C=C1UBRIHZOFEJHMIT-UHFFFAOYSA-NC10H15NO165.1153641072D-QSAR-ReadyDTXCID9028174CCCCOC1=CC=C(N)C=C1UBRIHZOFEJHMIT-UHFFFAOYSA-NC10H15NO165.115364107C22 H27 N O2Danazol96.35DTXSID20228804ERROR:#N/AC10H12N6(Ethylenedinitrilo)tetraacetonitrile78.4DTXSID90276035766-67-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00719mM20mMDMSODTXSID40485111062243-51-9PharmaGSID_48511COC1=C(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)C=CC(=C1)C(=O)NC1CCN(C)CC1DJNZZLZKAXGMMC-UHFFFAOYSA-NC27H35F2N7O3543.2769443412D-QSAR-ReadyDTXCID7028485COC1=C(NC2=NC3=C(C=N2)N(C)C(=O)C(F)(F)CN3C2CCCC2)C=CC(=C1)C(=O)NC1CCN(C)CC1DJNZZLZKAXGMMC-UHFFFAOYSA-NC27H35F2N7O3543.27694434180.145C7H6O3C7H6O3Salicylic acid99.93DTXSID702636869-72-74

C24H29ClO4Cyproterone acetateBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5020366427-51-0Cyproterone acetateCC(=O)O[C@@]1(CC[C@H]2[C@@H]3C=C(Cl)C4=CC(=O)[C@@H]5C[C@@H]5[C@]4(C)[C@H]3CC[C@]12C)C(C)=OUWFYSQMTEOIJJG-FDTZYFLXSA-NC24H29ClO4416.17543712D-QSAR-ReadyDTXCID20209033CC(=O)OC1(CCC2C3C=C(Cl)C4=CC(=O)C5CC5C4(C)C3CCC12C)C(C)=OUWFYSQMTEOIJJG-UHFFFAOYSA-NC24H29ClO4416.1754371C19 H18 Cl N3 O4Pyraclostrobin96.81DTXSID70326384C9H19NO4C9H19NO4Panthenol99.19DTXSID304459816485-10-24

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502036821739-91-3Cytembena[Na+].COC1=CC=C(C=C1)C(=O)C(\Br)=C/C([O-])=ODVDCIQWIGOVWEX-MLBSPLJJSA-MC11H8BrNaO4305.9503662D-QSAR-ReadyDTXCID10196645COc1ccc(cc1)C(=O)C(\Br)=C\C(O)=OUPZFHUODAYGHDZ-TWGQIWQCSA-NC11H9BrO4283.968422C14 H17 Cl N O4 P S2Dialifor98.88DTXSID00375224C7H8O3SC7H8O3S2-Methylbenzenesulfonic acid99.64DTXSID104503588-20-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID50204416965-71-5alpha-(2,5-Dichlorophenoxy)propionic acidCC(OC1=C(Cl)C=CC(Cl)=C1)C(O)=OLDRYOEIGQCIMEK-UHFFFAOYSA-NC9H8Cl2O3233.98504952D-QSAR-ReadyDTXCID50441CC(OC1=C(Cl)C=CC(Cl)=C1)C(O)=OLDRYOEIGQCIMEK-UHFFFAOYSA-NC9H8Cl2O3233.9850495C4 H11 O2 P S2O,O-Diethyl dithiophosphate95.15DTXSID60271334C8H9NO2C8H9NO2Methyl 2-aminobenzoate91.69DTXSID6025567134-20-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5020653548-62-9Gentian Violet[Cl-].CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)CZXJXZNDDNMQXFV-UHFFFAOYSA-MC25H30ClN3407.21282572D-QSAR-ReadyDTXCID5027984CN(C)C1=CC=C(C=C1)C(C1=CC=C(C=C1)N(C)C)=C1C=CC(C=C1)=[N+](C)CLGLFFNDHMLKUMI-UHFFFAOYSA-NC25H30N3372.24342439887.965ERROR:#N/AC10H18O4Dibutyl ethanedioate94.49DTXSID70419162050-60-44

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5020867838-88-04,4'-Methylenebis(2-methylaniline)CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1WECDUOXQLAIPQW-UHFFFAOYSA-NC15H18N2226.1469985882D-QSAR-ReadyDTXCID10867CC1=C(N)C=CC(CC2=CC(C)=C(N)C=C2)=C1WECDUOXQLAIPQW-UHFFFAOYSA-NC15H18N2226.146998588C18 H30 O2,4,6-Tris(tert-butyl)phenol99.34DTXSID20213114ERROR:#N/AC6H7NONicotinyl alcohol88.13DTXSID6023367100-55-04

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5021201121-79-9Propyl gallateCCCOC(=O)C1=CC(O)=C(O)C(O)=C1ZTHYODDOHIVTJV-UHFFFAOYSA-NC10H12O5212.0684734862D-QSAR-ReadyDTXCID901201CCCOC(=O)C1=CC(O)=C(O)C(O)=C1ZTHYODDOHIVTJV-UHFFFAOYSA-NC10H12O5212.068473486C18 H32 O2Linoleic acid99.73DTXSID20255054ERROR:#N/AC8H10O3SMethyl toluene-4-sulfonate97.75DTXSID405255080-48-84

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502120951-52-56-Propyl-2-thiouracilCCCC1=CC(=O)NC(=S)N1KNAHARQHSZJURB-UHFFFAOYSA-NC7H10N2OS170.0513841242D-QSAR-ReadyDTXCID101209CCCC1=CC(=O)NC(=S)N1KNAHARQHSZJURB-UHFFFAOYSA-NC7H10N2OS170.051384124C18 H34 O3(9Z,12R)-12-Hydroxyoctadec-9-enoic acid98.5DTXSID00415674ERROR:#N/AC11H20O4Dimethyl nonanedioate97.69DTXSID10448071732-10-14

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502133658-55-9TheophyllineCN1C2=C(NC=N2)C(=O)N(C)C1=OZFXYFBGIUFBOJW-UHFFFAOYSA-NC7H8N4O2180.0647255142D-QSAR-ReadyDTXCID001336CN1C2=C(NC=N2)C(=O)N(C)C1=OZFXYFBGIUFBOJW-UHFFFAOYSA-NC7H8N4O2180.064725514C20 H22 O5Di(propylene glycol) dibenzoate98.22DTXSID60279214C10H8O3SC10H8O3SNaphthalene-2-sulfonic acid99.37DTXSID5044788120-18-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502138893-76-52,4,5-Trichlorophenoxyacetic acidOC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1SMYMJHWAQXWPDB-UHFFFAOYSA-NC8H5Cl3O3253.93042712D-QSAR-ReadyDTXCID301388OC(=O)COC1=C(Cl)C=C(Cl)C(Cl)=C1SMYMJHWAQXWPDB-UHFFFAOYSA-NC8H5Cl3O3253.930427196.455C7H9NO2SC7H9NO2S4-Toluenesulfonamide99.58DTXSID802910570-55-34

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5021835100-10-74-DimethylaminobenzaldehydeCN(C)C1=CC=C(C=O)C=C1BGNGWHSBYQYVRX-UHFFFAOYSA-NC9H11NO149.0840639782D-QSAR-ReadyDTXCID601835CN(C)C1=CC=C(C=O)C=C1BGNGWHSBYQYVRX-UHFFFAOYSA-NC9H11NO149.08406397899.315C12H22O4C12H22O4Dibutyl butanedioate98.63DTXSID7021998141-03-74

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00718mM20mMDMSODTXSID502303533419-42-0EtoposideCOC1=CC(=CC(OC)=C1O)[C@H]1[C@@H]2C(COC2=O)C(O[C@@H]2O[C@@H]3CO[C@@H](C)O[C@H]3[C@H](O)[C@H]2O)C2=CC3=C(OCO3)C=C12VJJPUSNTGOMMGY-NBJJDLTASA-NC29H32O13588.184291092D-QSAR-ReadyDTXCID40209252COC1=CC(=CC(OC)=C1O)C1C2C(COC2=O)C(OC2OC3COC(C)OC3C(O)C2O)C2=C1C=C1OCOC1=C2VJJPUSNTGOMMGY-UHFFFAOYSA-NC29H32O13588.18429109C22 H17 Cl N2Clotrimazole99.41DTXSID70298714ERROR:#N/AC12H10O4S4,4'-Sulfonyldiphenol99.1DTXSID302240980-09-14

C8H15N7O2S3FamotidineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502303976824-35-6FamotidineNC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1XUFQPHANEAPEMJ-UHFFFAOYSA-NC8H15N7O2S3337.0449362732D-QSAR-ReadyDTXCID803039NC(N)=NC1=NC(CSCCC(N)=NS(N)(=O)=O)=CS1XUFQPHANEAPEMJ-UHFFFAOYSA-NC8H15N7O2S3337.044936273C18 H24 Cl N3 OTebufenpyrad99.01DTXSID00342234ERROR:#N/AC9H7NO8-Hydroxyquinoline99.4DTXSID5020730148-24-34

C15H15NO2Mefenamic acidBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502324361-68-7Mefenamic acidCC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1HYYBABOKPJLUIN-UHFFFAOYSA-NC15H15NO2241.1102787272D-QSAR-ReadyDTXCID103243CC1=C(C)C(NC2=C(C=CC=C2)C(O)=O)=CC=C1HYYBABOKPJLUIN-UHFFFAOYSA-NC15H15NO2241.110278727C16 H22 O4Dibutyl phthalate99.59DTXSID20217814C14H12O6SC14H12O6SSulisobenzone96.9DTXSID20424364065-45-64

C22H25NO6ColchicineBF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502484564-86-8ColchicineCOC1=CC2=C(C(OC)=C1OC)C1=CC=C(OC)C(=O)C=C1[C@H](CC2)NC(C)=OIAKHMKGGTNLKSZ-INIZCTEOSA-NC22H25NO6399.1681875292D-QSAR-ReadyDTXCID00207037COC1=C(OC)C(OC)=C2C(CCC(NC(C)=O)C3=CC(=O)C(OC)=CC=C23)=C1IAKHMKGGTNLKSZ-UHFFFAOYSA-NC22H25NO6399.168187529C33 H39 Cl F2 N4 O3SR14419073.84DTXSID40473394ERROR:#N/AC10H13ClN2O3SChlorpropamide76.27DTXSID902032294-20-24

C20H26O4Dicyclohexyl phthalateBF00173505EPA_MIXTURE_0074mM20mMDMSODTXSID502502184-61-7Dicyclohexyl phthalateO=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1VOWAEIGWURALJQ-UHFFFAOYSA-NC20H26O4330.1831093172D-QSAR-ReadyDTXCID505021O=C(OC1CCCCC1)C1=C(C=CC=C1)C(=O)OC1CCCCC1VOWAEIGWURALJQ-UHFFFAOYSA-NC20H26O4330.18310931799.54ERROR:#N/AC11H8O33-Hydroxy-2-naphthoic acid94.64DTXSID302656092-70-64

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5027198550-44-7N-MethylphthalimideCN1C(=O)C2=C(C=CC=C2)C1=OZXLYYQUMYFHCLQ-UHFFFAOYSA-NC9H7NO2161.0476784692D-QSAR-ReadyDTXCID807198CN1C(=O)C2=C(C=CC=C2)C1=OZXLYYQUMYFHCLQ-UHFFFAOYSA-NC9H7NO2161.047678469C19 H20 O4Pentane-1,5-diyl dibenzoate99DTXSID50475384ERROR:#N/AC8H8O3UNK_neg_199.085

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID502811463133-74-42-(Ethyl(3-methylphenyl)amino)acetonitrileCCN(CC#N)C1=CC(C)=CC=C1XLAYCZJJQWGFAZ-UHFFFAOYSA-NC11H14N2174.1156984592D-QSAR-ReadyDTXCID908114CCN(CC#N)C1=CC(C)=CC=C1XLAYCZJJQWGFAZ-UHFFFAOYSA-NC11H14N2174.115698459C20 H22 O4Hexane-1,6-diyl dibenzoate90.83DTXSID00475394ERROR:#N/AC12H21NO8STopiramate95.33DTXSID802368897240-79-44

ERROR:#N/AERROR:#N/ABF00173505EPA_MIXTURE_00720mM20mMDMSODTXSID5032442138261-41-3Imidacloprid[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1YWTYJOPNNQFBPC-UHFFFAOYSA-NC9H10ClN5O2255.05230232D-QSAR-ReadyDTXCID3012442[O-][N+](=O)\N=C1/NCCN1CC1=CN=C(Cl)C=C1YWTYJOPNNQFBPC-UHFFFAOYSA-NC9H10ClN5O2255.0523023C21 H30 N24,4'-Methylenebis(2,6-diethylaniline)97.95DTXSID40481914C18H14N4O5SC18H14N4O5SSulfasalazine99.23DTXSID002125