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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 (320 chemicals) download  excel file 
CASEINECSChemical NameSMILES
10043-35-3 233-139-2Boric AcidOB(O)O
1007-28-9 Atrazine-DesisopropylCCNc1nc(N)nc(Cl)n1
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
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
101-10-0 202-915-2Propanoic Acid, 2-(3-Chlorophenoxy)-CC(Oc1cccc(Cl)c1)C(=O)O
101-21-3 202-925-7ChlorprophamCC(C)OC(=O)Nc1cccc(Cl)c1
101200-48-0 600-172-2Benzoic Acid, 2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Methylamino]Carbonyl]Amino]Sulfonyl]-, Methyl EsterCOC(=O)c1ccccc1S(=O)(=O)NC(=O)N(C)c2nc(C)nc(OC)n2
10265-92-6 233-606-0Phosphoramidothioic Acid, O,S-Dimethyl EsterCOP(=O)(N)SC
103361-09-7 600-425-71h-Isoindole-1,3(2h)-Dione, 2-[7-Fluoro-3,4-Dihydro-3-Oxo-4-(2-Propyn-1-Yl)-2h-1,4-Benzoxazin-6-Yl]-4,5,6,7-Tetrahydro-Fc1cc2OCC(=O)N(CC#C)c2cc1N3C(=O)C4=C(CCCC4)C3=O
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
104206-82-8 600-533-41,3-Cyclohexanedione, 2-[4-(Methylsulfonyl)-2-Nitrobenzoyl]-CS(=O)(=O)c1ccc(C(=O)C2C(=O)CCCC2=O)c(c1)[N+](=O)[O-]
10453-86-8 233-940-7Cyclopropanecarboxylic Acid, 2,2-Dimethyl-3-(2-Methyl-1-Propen-1-Yl)-, [5-(Phenylmethyl)-3-Furanyl]Methyl EsterCC(=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C)C
105512-06-9 600-662-6Clodinafop-PropargylC[C@@H](Oc1ccc(Oc2ncc(Cl)cc2F)cc1)C(=O)OCC#C
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
111988-49-9 601-147-9Cyanamide, N-[3-[(6-Chloro-3-Pyridinyl)Methyl]-2-Thiazolidinylidene]-, [N(Z)]-Clc1ccc(CN2CCS/C/2=N\C#N)cn1
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
112410-23-8 601-185-6Benzoic Acid, 3,5-Dimethyl-, 1-(1,1-Dimethylethyl)-2-(4-Ethylbenzoyl)HydrazideCCc1ccc(cc1)C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C
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
113136-77-9 601-236-2CyclanilideOC(=O)C1(CC1)C(=O)Nc2ccc(Cl)cc2Cl
1134-23-2 214-482-7CycloateC1(N(C(SCC)=O)CC)CCCCC1
114-26-1 204-043-8Phenol, 2-(1-Methylethoxy)-, 1-(N-Methylcarbamate)CNC(=O)Oc1ccccc1OC(C)C
114311-32-9 601-305-73-Pyridinecarboxylic Acid, 2-[4,5-Dihydro-4-Methyl-4-(1-Methylethyl)-5-Oxo-1h-Imidazol-2-Yl]-5-(Methoxymethyl)-COCc1cnc(C2=NC(C)(C(C)C)C(=O)N2)c(c1)C(=O)O
114369-43-6 601-308-31h-1,2,4-Triazole-1-Propanenitrile, -[2-(4-Chlorophenyl)Ethyl]--Phenyl-Clc1ccc(CCC(Cn2cncn2)(C#N)c3ccccc3)cc1
115-29-7 204-079-4EndosulphanClC1=C(Cl)C2(Cl)C3COS(=O)OCC3C1(Cl)C2(Cl)Cl |c:1|
115-32-2 204-082-0DicofolOC(c1ccc(Cl)cc1)(c2ccc(Cl)cc2)C(Cl)(Cl)Cl
116-06-3 204-123-2AldicarbCNC(=O)O\N=C\C(C)(C)SC
116714-46-6 601-443-8NovaluronFC(OC(F)(F)F)C(F)(F)Oc1ccc(NC(=O)NC(=O)c2c(F)cccc2F)cc1Cl
117-81-7 204-211-0Dioctyl PhthalateCCCCC(CC)COC(=O)C1=C(C=CC=C1)C(=O)OCC(CC)CCCC
117337-19-6 601-473-1Acetic Acid, 2-[[2-Chloro-4-Fluoro-5-[(Tetrahydro-3-Oxo-1h,3h-[1,3,4]Thiadiazolo[3,4-A]Pyridazin-1-Ylidene)Amino]Phenyl]Thio]-, Methyl EsterCOC(=O)CSc1cc(N=C2SC(=O)N3CCCCN23)c(F)cc1Cl
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
119168-77-3 601-585-01h-Pyrazole-5-Carboxamide, 4-Chloro-N-[[4-(1,1-Dimethylethyl)Phenyl]Methyl]-3-Ethyl-1-Methyl-CCc1nn(C)c(C(=O)NCc2ccc(cc2)C(C)(C)C)c1Cl
1194-65-6 214-787-5Benzonitrile, 2,6-Dichloro-Clc1cccc(Cl)c1C#N
119446-68-3 601-613-11h-1,2,4-Triazole, 1-[[2-[2-Chloro-4-(4-Chlorophenoxy)Phenyl]-4-Methyl-1,3-Dioxolan-2-Yl]Methyl]-CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
119515-38-7 1-Piperidinecarboxylic Acid, 2-(2-Hydroxyethyl)-, 1-Methylpropyl EsterCC[C@@H](C)OC(=O)N1CCCC[C@@H]1CCO
120-32-1 204-385-8Phenol, 4-Chloro-2-(Phenylmethyl)-Oc1ccc(Cl)cc1Cc2ccccc2
120-36-5 204-390-5DichloropropC[C@@H](Oc1ccc(Cl)cc1Cl)C(O)=O
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
120116-88-3 601-671-8CyazofamidCN(C)S(=O)(=O)n1c(nc(Cl)c1c2ccc(C)cc2)C#N
121-75-5 204-497-7MalathionCCOC(=O)CC(S[P](=S)(OC)OC)C(=O)OCC
121552-61-2 601-785-8CyprodinilCc1cc(nc(Nc2ccccc2)n1)C3CC3
122-14-5 204-524-2Phosphorothioic Acid, O,O-Dimethyl O-(3-Methyl-4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(c(C)c1)[N+](=O)[O-]
122-34-9 204-535-2SimazineCCNc1nc(Cl)nc(NCC)n1
122-39-4 204-539-4Benzenamine, N-Phenyl-N(c1ccccc1)c2ccccc2
122-99-6 204-589-7Ethanol, 2-Phenoxy-OCCOc1ccccc1
122008-85-9 601-817-0Cyhalofop-ButylCCCCOC(=O)[C@@H](C)Oc1ccc(Oc2ccc(cc2F)C#N)cc1
122836-35-5 602-896-4Methanesulfonamide, N-[2,4-Dichloro-5-[4-(Difluoromethyl)-4,5-Dihydro-3-Methyl-5-Oxo-1h-1,2,4-Triazol-1-Yl]Phenyl]-CC1=NN(C(=O)N1C(F)F)c2cc(NS(=O)(=O)C)c(Cl)cc2Cl
122931-48-0 602-908-82-Pyridinesulfonamide, N-[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]-3-(Ethylsulfonyl)-CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
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+]
12427-38-2 235-654-8Maneb[Mn++].[S-]C(=S)NCCNC([S-])=S
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
128639-02-1 603-291-8Carfentrazone-EthylCCOC(=O)C(Cl)Cc1cc(N2N=C(C)N(C(F)F)C2=O)c(F)cc1Cl
129630-19-9 603-347-1Acetic Acid, 2-[2-Chloro-5-[4-Chloro-5-(Difluoromethoxy)-1-Methyl-1h-Pyrazol-3-Yl]-4-Fluorophenoxy]-, Ethyl EsterCCOC(=O)COc1cc(c(F)cc1Cl)c2nn(C)c(OC(F)F)c2Cl
131-11-3 205-011-61,2-Benzenedicarboxylic Acid, 1,2-Dimethyl EsterCOC(=O)c1ccccc1C(=O)OC
131-70-4 205-036-21,2-Benzenedicarboxylic Acid, 1-Butyl EsterCCCCOC(=O)c1ccccc1C(=O)O
131341-86-1 603-476-3FludioxonilFC1(F)Oc2cccc(c2O1)c3c[nH]cc3C#N
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
131860-33-8 603-524-3AzoxystrobinCO\C=C(\C(=O)OC)/c1ccccc1Oc2cc(Oc3ccccc3C#N)ncn2
13194-48-4 236-152-1Phosphorodithioic Acid, O-Ethyl S,S-Dipropyl EsterCCCSP(=O)(OCC)SCCC
131983-72-7 603-543-7TriticonazoleCC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
133-06-2 205-087-0CaptanClC(Cl)(Cl)SN1C(=O)C2CC=CCC2C1=O
133-07-3 205-088-61h-Isoindole-1,3(2h)-Dione, 2-[(Trichloromethyl)Thio]-ClC(Cl)(Cl)SN1C(=O)c2ccccc2C1=O
134-62-3 205-149-7N,N-Diethyl-3-methylbenzamideCCN(CC)C(=O)c1cccc(C)c1
134605-64-4 603-837-5ButafenacilCN1C(=O)N(C(=O)C=C1C(F)(F)F)c2ccc(Cl)c(c2)C(=O)OC(C)(C)C(=O)OCC=C
135158-54-2 603-901-2Acibenzolar-S-MethylCSC(=O)c1cccc2nnsc12
135410-20-7 603-921-1AcetamipridCN(Cc1ccc(Cl)nc1)\C(=N\C#N)\C
136-45-8 205-245-92,5-Pyridinedicarboxylic Acid, 2,5-Dipropyl EsterCCCOC(=O)c1ccc(nc1)C(=O)OCCC
137-26-8 205-286-2ThiramCN(C)C(=S)SSC(=S)N(C)C
138261-41-3 604-069-32-Imidazolidinimine, 1-[(6-Chloro-3-Pyridinyl)Methyl]-N-Nitro-, (2e)-c1nc(Cl)ccc1CN1\C(=N\[N+]([O-])=O)NCC1
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
141-66-2 205-494-3DicrotophosCOP(=O)(OC)O\C(=C\C(=O)N(C)C)\C
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
144550-36-7 604-422-1Benzoic Acid, 4-Iodo-2-[[[[(4-Methoxy-6-Methyl-1,3,5-Triazin-2-Yl)Amino]Carbonyl]Amino]Sulfonyl]-, Methyl Ester, Sodium Salt (1:1)c1(c(S(=O)(=O)NC([NH-]c2nc(nc(n2)C)OC)=O)cc(I)cc1)C(=O)OC.[Na+]
144651-06-9 604-430-5Benzoic Acid, 2-[[[[(4,6-Dimethyl-2-Pyrimidinyl)Amino]Carbonyl]Amino]Sulfonyl]-, 3-Oxetanyl EsterCc1cc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC3COC3)n1
145701-21-9 604-487-6DiclosulamCCOc1nc(F)cc2nc(nn12)S(=O)(=O)Nc3c(Cl)cccc3Cl
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
15299-99-7 239-333-3Propanamide, N,N-Diethyl-2-(1-Naphthalenyloxy)-CCN(CC)C(=O)C(C)Oc1cccc2ccccc12
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
1596-84-5 216-485-9DaminozideCN(C)NC(=O)CCC(=O)O
15972-60-8 240-110-8AlachlorCCc1cccc(CC)c1N(COC)C(=O)CCl
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
161050-58-4 605-245-2MethoxyfenozideCOc1cccc(C(=O)NN(C(=O)c2cc(C)cc(C)c2)C(C)(C)C)c1C
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
173584-44-6 605-683-4Indeno[1,2-E][1,3,4]Oxadiazine-4a(3h)-Carboxylic Acid, 7-Chloro-2,5-Dihydro-2-[[(Methoxycarbonyl)[4-(Trifluoromethoxy)Phenyl]Amino]Carbonyl]-, Methyl Ester, (4as)-COC(=O)N(C(=O)N1CO[C@]2(Cc3cc(Cl)ccc3C2=N1)C(=O)OC)c4ccc(OC(F)(F)F)cc4
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
188425-85-6 606-143-0BoscalidClc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl
188489-07-8 606-145-1Flufenpyr-EthylCCOC(=O)COc1cc(N2N=CC(=C(C)C2=O)C(F)(F)F)c(F)cc1Cl
1897-45-6 217-588-1ChlorothalonilClc1c(Cl)c(C#N)c(Cl)c(C#N)c1Cl
19044-88-3 242-777-0Benzenesulfonamide, 4-(Dipropylamino)-3,5-Dinitro-CCCN(CCC)c1c(cc(cc1[N+](=O)[O-])S(=O)(=O)N)[N+](=O)[O-]
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