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TOXCAST PHASE I: US EPA ToxCast list - phase I The US EPA's ToxCast program aims to address concerns over animal use and the thousands of environmental chemicals lacking toxicity data by screening and prioritizing chemicals for potential human toxicity using in vitro assays and in silico approaches. During Phase I, 309 environmental chemicals (mostly pesticides were screened) using 500 in vitro assays 1 (309 chemicals) download  excel file 
CASEINECSChemical NameSMILES
100784-20-1 600-130-31h-Pyrazole-4-Carboxylic Acid, 3-Chloro-5-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-1-Methyl-, Methyl EsterCOC(=O)c1c(Cl)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
10265-92-6 233-606-0Phosphoramidothioic Acid, O,S-Dimethyl EsterCOP(=O)(N)SC
104098-48-8 600-521-93-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-Methyl-CC(C)C1(C)N=C(NC1=O)c2ncc(C)cc2C(=O)O
109-86-4 203-713-7Ethanol, 2-Methoxy-COCCO
110488-70-5 600-969-52-Propen-1-One, 3-(4-Chlorophenyl)-3-(3,4-Dimethoxyphenyl)-1-(4-Morpholinyl)-COc1ccc(cc1OC)C(=CC(=O)N2CCOCC2)c3ccc(Cl)cc3
111812-58-9 601-123-8Benzoic Acid, 4-[[[[(1,3-Dimethyl-5-Phenoxy-1h-Pyrazol-4-Yl)Methylene]Amino]Oxy]Methyl]-, 1,1-Dimethylethyl EsterCc1nn(C)c(Oc2ccccc2)c1C=NOCc3ccc(cc3)C(=O)OC(C)(C)C
112281-77-3 1h-1,2,4-Triazole, 1-[2-(2,4-Dichlorophenyl)-3-(1,1,2,2-Tetrafluoroethoxy)Propyl]-FC(F)C(F)(F)OC[C@@H](Cn1cncn1)c2ccc(Cl)cc2Cl
113-48-4 204-029-14,7-Methano-1h-Isoindole-1,3(2h)-Dione, 2-(2-Ethylhexyl)-3a,4,7,7a-Tetrahydro-CCCCC(CC)CN1C(=O)C2C3CC(C=C3)C2C1=O
117718-60-2 601-493-03-Pyridinecarboxylic Acid, 2-(Difluoromethyl)-5-(4,5-Dihydro-2-Thiazolyl)-4-(2-Methylpropyl)-6-(Trifluoromethyl)-, Methyl EsterCOC(=O)c1c(CC(C)C)c(C2=NCCS2)c(nc1C(F)F)C(F)(F)F
118134-30-8 601-505-41,4-Dioxaspiro[4.5]Decane-2-Methanamine, 8-(1,1-Dimethylethyl)-N-Ethyl-N-Propyl-CCCN(CC)CC1COC2(CCC(CC2)C(C)(C)C)O1
1194-65-6 214-787-5Benzonitrile, 2,6-Dichloro-Clc1cccc(Cl)c1C#N
120-32-1 204-385-8Phenol, 4-Chloro-2-(Phenylmethyl)-Oc1ccc(Cl)cc1Cc2ccccc2
120068-37-3 601-663-41h-Pyrazole-3-Carbonitrile, 5-Amino-1-[2,6-Dichloro-4-(Trifluoromethyl)Phenyl]-4-[(Trifluoromethyl)Sulfinyl]-Nc1c(c(nn1c2c(Cl)cc(cc2Cl)C(F)(F)F)C#N)S(=O)C(F)(F)F
122008-85-9 601-817-0Cyhalofop-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
123-33-1 204-619-93,6-Pyridazinedione, 1,2-Dihydro-O=C1NNC(=O)C=C1
123312-89-0 602-927-11,2,4-Triazin-3(2h)-One, 4,5-Dihydro-6-Methyl-4-[(E)-(3-Pyridinylmethylene)Amino]-CC1=NNC(=O)N(C1)\N=C\c2cccnc2
123343-16-8 602-931-3Benzoic Acid, 2-Chloro-6-[(4,6-Dimethoxy-2-Pyrimidinyl)Thio]-, Sodium Salt (1:1)c1(nc(OC)cc(n1)OC)Sc1c(C(=O)[O-])c(Cl)ccc1.[Na+]
124495-18-7 602-997-3Quinoline, 5,7-Dichloro-4-(4-Fluorophenoxy)-Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
126535-15-7 603-146-9Benzoic Acid, 2-[[[[[4-(Dimethylamino)-6-(2,2,2-Trifluoroethoxy)-1,3,5-Triazin-2-Yl]Amino]Carbonyl]Amino]Sulfonyl]-3-Methyl-, Methyl EsterCOC(=O)c1cccc(C)c1S(=O)(=O)NC(=O)Nc2nc(OCC(F)(F)F)nc(n2)N(C)C
126833-17-8 603-167-3Cyclohexanecarboxamide, N-(2,3-Dichloro-4-Hydroxyphenyl)-1-Methyl-CC1(CCCCC1)C(=O)Nc2ccc(O)c(Cl)c2Cl
127277-53-6 603-193-5Cyclohexanecarboxylic Acid, 3,5-Dioxo-4-(1-Oxopropyl)-, Ion(1-), Calcium, Calcium Salt (2:1:1)[C-]1(C(=O)CC(CC1=O)C(=O)O)C(=O)CC.[Ca+2].[C-]1(C(CC(CC1=O)C(=O)O)=O)C(=O)CC
131-70-4 205-036-21,2-Benzenedicarboxylic Acid, 1-Butyl EsterCCCCOC(=O)c1ccccc1C(=O)O
131807-57-3 603-520-12,4-Oxazolidinedione, 5-Methyl-5-(4-Phenoxyphenyl)-3-(Phenylamino)-CC1(OC(=O)N(Nc2ccccc2)C1=O)c3ccc(Oc4ccccc4)cc3
131983-72-7 603-543-7TriticonazoleCC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
139-40-2 205-359-91,3,5-Triazine-2,4-Diamine, 6-Chloro-N2,N4-Bis(1-Methylethyl)-CC(C)Nc1nc(Cl)nc(NC(C)C)n1
141112-29-0 604-222-4Methanone, (5-Cyclopropyl-4-Isoxazolyl)[2-(Methylsulfonyl)-4-(Trifluoromethyl)Phenyl]-CS(=O)(=O)c1cc(ccc1C(=O)c2cnoc2C3CC3)C(F)(F)F
141517-21-7 604-237-6Benzeneacetic Acid, α-(Methoxyimino)-2-[[[(E)-[1-[3-(Trifluoromethyl)Phenyl]Ethylidene]Amino]Oxy]Methyl]-, Methyl Ester, (945e)-CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\c2cccc(c2)C(F)(F)F
142459-58-3 604-290-5Acetamide, N-(4-Fluorophenyl)-N-(1-Methylethyl)-2-[[5-(Trifluoromethyl)-1,3,4-Thiadiazol-2-Yl]Oxy]-CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c2ccc(F)cc2
148-79-8 205-725-8Thiabendazolec1ccc2[nH]c(nc2c1)c3cscn3
148477-71-8 604-636-5Butanoic Acid, 2,2-Dimethyl-, 3-(2,4-Dichlorophenyl)-2-Oxo-1-Oxaspiro[4.5]Dec-3-En-4-Yl EsterCCC(C)(C)C(=O)OC1=C(C(=O)OC12CCCCC2)c3ccc(Cl)cc3Cl
149877-41-8 604-709-1BifenazateCOc1ccc(cc1NNC(=O)OC(C)C)c2ccccc2
149979-41-9 604-715-42-Cyclohexen-1-One, 2-[1-[[[(2e)-3-Chloro-2-Propen-1-Yl]Oxy]Imino]Propyl]-3-Hydroxy-5-(Tetrahydro-2h-Pyran-4-Yl)-CCC(=NOC\C=C\Cl)C1=C(O)CC(CC1=O)C2CCOCC2
153233-91-1 604-891-2Oxazole, 2-(2,6-Difluorophenyl)-4-[4-(1,1-Dimethylethyl)-2-Ethoxyphenyl]-4,5-Dihydro-CCOc1cc(ccc1C2COC(=N2)c3c(F)cccc3F)C(C)(C)C
1582-09-8 216-428-8Benzenamine, 2,6-Dinitro-N,N-Dipropyl-4-(Trifluoromethyl)-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
1610-18-0 216-548-01,3,5-Triazine-2,4-Diamine, 6-Methoxy-N2,N4-Bis(1-Methylethyl)-COc1nc(NC(C)C)nc(NC(C)C)n1
161326-34-7 605-252-04h-Imidazol-4-One, 3,5-Dihydro-5-Methyl-2-(Methylthio)-5-Phenyl-3-(Phenylamino)-, (5s)-CSC1=N[C@](C)(C(=O)N1Nc2ccccc2)c3ccccc3
16672-87-0 240-718-3Phosphonic Acid, P-(2-Chloroethyl)-OP(=O)(O)CCCl
173159-57-4 605-666-1Benzamide, 2-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-4-(Formylamino)-N,N-Dimethyl-COc1cc(OC)nc(NC(=O)NS(=O)(=O)c2cc(NC=O)ccc2C(=O)N(C)C)n1
175013-18-0 605-747-1Carbamic Acid, N-[2-[[[1-(4-Chlorophenyl)-1h-Pyrazol-3-Yl]Oxy]Methyl]Phenyl]-N-Methoxy-, Methyl EsterCON(C(=O)OC)c1ccccc1COc2ccn(n2)c3ccc(Cl)cc3
1763-23-1 217-179-8Heptadecafluorooctanesulfonic acid solutionOS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
181274-15-7 605-920-1Benzoic Acid, 2-[[[(4,5-Dihydro-4-Methyl-5-Oxo-3-Propoxy-1h-1,2,4-Triazol-1-Yl)Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)[Na+].C(c1c(cccc1)S(=O)(=O)[NH-]C(=O)n1nc(n(c1=O)C)OCCC)(=O)OC
1918-02-1 217-636-12-Pyridinecarboxylic Acid, 4-Amino-3,5,6-Trichloro-Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
208465-21-8 606-653-3Benzoic Acid, 2-[[[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-4-[[(Methylsulfonyl)Amino]Methyl]-, Methyl EsterCOC(=O)c1ccc(CNS(=O)(=O)C)cc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
2164-17-2 218-500-4FluomethuronCN(C)C(=O)Nc1cccc(c1)C(F)(F)F
21725-46-2 244-544-9CyanazineCCNc1nc(Cl)nc(NC(C)(C)C#N)n1
219714-96-2 606-869-8Benzenesulfonamide, 2-(2,2-Difluoroethoxy)-N-(5,8-Dimethoxy[1,2,4]Triazolo[1,5-C]Pyrimidin-2-Yl)-6-(Trifluoromethyl)-COc1cnc(OC)n2nc(NS(=O)(=O)c3c(OCC(F)F)cccc3C(F)(F)F)nc12
22781-23-3 245-216-8BendiocarbCNC(=O)Oc1cccc2OC(C)(C)Oc12
23031-36-9 245-387-9PrallethrinCC(=CC1C(C(=O)OC2CC(=O)C(=C2C)CC#C)C1(C)C)C
2310-17-0 218-996-2Phosphorodithioic Acid, S-[(6-Chloro-2-Oxo-3(2h)-Benzoxazolyl)Methyl] O,O-Diethyl EsterCCOP(=S)(OCC)SCN1C(=O)Oc2cc(Cl)ccc12
23422-53-9 245-656-0Methanimidamide, N,N-Dimethyl-N'-[3-[[(Methylamino)Carbonyl]Oxy]Phenyl]-, Hydrochloride (1:1)Cl.CNC(=O)Oc1cccc(c1)\N=C\N(C)C
28434-00-6 249-013-5S-BioallethrinCC(C)=C[C@@H]1[C@@H](C(=O)O[C@H]2CC(=O)C(CC=C)=C2C)C1(C)C
29091-21-2 249-421-3ProdiamineCCCN(CCC)c1c(cc(c(N)c1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
29232-93-7 249-528-5Phosphorothioic Acid, O-[2-(Diethylamino)-6-Methyl-4-Pyrimidinyl] O,O-Dimethyl EsterCCN(CC)c1nc(C)cc(OP(=S)(OC)OC)n1
300-76-5 206-098-3Phosphoric Acid, 1,2-Dibromo-2,2-Dichloroethyl Dimethyl EsterCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br
31218-83-4 250-517-22-Butenoic Acid, 3-[[(Ethylamino)Methoxyphosphinothioyl]Oxy]-, 1-Methylethyl Ester, (2e)-CCNP(=S)(OC)O\C(=C\C(=O)OC(C)C)\C
34014-18-1 251-793-7TebuthiuronCNC(=O)N(C)c1nnc(s1)C(C)(C)C
361377-29-9 609-207-6Methanone, [2-[[6-(2-Chlorophenoxy)-5-Fluoro-4-Pyrimidinyl]Oxy]Phenyl](5,6-Dihydro-1,4,2-Dioxazin-3-Yl)-, O-Methyloxime, (1e)-CO\N=C(\C1=NOCCO1)/c2ccccc2Oc3ncnc(Oc4ccccc4Cl)c3F
42509-80-8 255-863-8IsazofosCCOP(=S)(OCC)Oc1nc(Cl)n(n1)C(C)C
43121-43-3 256-103-8TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
4376-18-5 224-476-6Methyl Hydrogen PhthalateCOC(=O)c1ccccc1C(=O)O
50471-44-8 256-599-6VinclozolinCC1(OC(=O)N(C1=O)C1=CC(Cl)=CC(Cl)=C1)C=C
50594-66-6 256-634-5AcifluorfenOC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
55335-06-3 259-597-3TriclopyrOC(=O)COc1nc(Cl)c(Cl)cc1Cl
55406-53-6 259-627-53-Iodo-2-PropynylbutylcarbamateCCCCNC(=O)OCC#CI
5598-15-2 Chlorpyrifos OxonCCOP(=O)(OCC)Oc1nc(Cl)c(Cl)cc1Cl
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
56-72-4 200-285-3CoumaphosCCOP(=S)(OCC)Oc1ccc2C(=C(Cl)C(=O)Oc2c1)C
57754-85-5 260-929-4Clopyralid-OlamineNCCO.OC(=O)c1nc(Cl)ccc1Cl
57837-19-1 260-979-7MetalaxylCOCC(=O)N(C(C)C(=O)OC)c1c(C)cccc1C
584-79-2 209-542-4D-Cis,Trans-AllethrinCC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
59669-26-0 261-848-7ThiodicarbCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)C
60-51-5 200-480-3DimethoateCNC(=O)CSP(=S)(OC)OC
6153-64-6 612-168-8Oxytetracycline DihydrateO.O.CN(C)[C@H]1[C@@H]2[C@@H](O)[C@H]3C(C(=O)c4c(O)cccc4[C@@]3(C)O)=C(O)[C@@]2(O)C(=O)C(C(N)=O)=C1O
63-25-2 200-555-0CarbarylCNC(=O)Oc1cccc2ccccc12
66230-04-4 613-911-9EsfenvalerateCC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c3ccc(Cl)cc3
66332-96-5 613-921-3FlutolanilCC(C)Oc1cccc(NC(=O)c2ccccc2C(F)(F)F)c1
66441-23-4 266-362-9Fenoxaprop-EthylCCOC(=O)C(C)Oc1ccc(Oc2oc3cc(Cl)ccc3n2)cc1
67747-09-5 266-994-5ProchlorazCCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
6923-22-4 230-042-7MonocrotophosCNC(=O)\C=C(/C)\OP(=O)(OC)OC
69377-81-7 614-957-2FluroxypyrNc1c(Cl)c(F)nc(OCC(=O)O)c1Cl
69806-50-4 274-125-6Fluazifop-ButylCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
72490-01-8 276-696-7FenoxycarbCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
741-58-2 212-010-4BensulideCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
74115-24-5 277-728-2ClofentezineClc1ccccc1c2nnc(nn2)c3ccccc3Cl
76578-14-8 616-351-3Quizalofop-ethylCCOC(=O)C(C)Oc1ccc(Oc2cnc3cc(Cl)ccc3n2)cc1
76738-62-0 616-379-6PaclobutrazolCC(C)(C)[C@H](O)[C@H](Cc1ccc(Cl)cc1)n2cncn2
77501-63-4 616-466-9LactofenCCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
78587-05-0 616-638-3HexythiazoxC[C@@H]1[C@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3
79241-46-6 616-669-2Fluazifop-P-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
79622-59-6 616-712-5Fluazinam[O-][N+](=O)c1cc(c(Cl)c(c1Nc2ncc(cc2Cl)C(F)(F)F)[N+](=O)[O-])C(F)(F)F
81334-34-1 617-219-8ImazapyrCC(C)C1(C)N=C(NC1=O)c2ncccc2C(=O)O
81335-77-5 617-222-4ImazethapyrCCc1cnc(C2=N[C@](C)(C(C)C)C(=O)N2)c(c1)C(O)=O
81406-37-3 279-752-9Fluroxypyr-MeptylCCCCCCC(C)OC(=O)COc1nc(F)c(Cl)c(N)c1Cl
81777-89-1 617-258-0ClomazoneCC1(C)CON(Cc2ccccc2Cl)C1=O
82-68-8 201-435-0Quintozene[O-][N+](=O)c1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl
86-50-0 201-676-1Azinphos-MethylCOP(=S)(OC)SCN1N=Nc2ccccc2C1=O
87820-88-0 618-075-9TralkoxidymCCON=C(CC)C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C
94-82-6 202-366-92,4-DBOC(=O)CCCOc1ccc(Cl)cc1Cl
94125-34-5 619-000-2ProsulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
962-58-3 DiazoxonCCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
98967-40-9 619-383-6FlumetsulamCc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F
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