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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
101-05-3 202-910-5AnilazineClc1ccccc1Nc2nc(Cl)nc(Cl)n2
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
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
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
114-26-1 204-043-8Phenol, 2-(1-Methylethoxy)-, 1-(N-Methylcarbamate)CNC(=O)Oc1ccccc1OC(C)C
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
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
122-34-9 204-535-2SimazineCCNc1nc(Cl)nc(NCC)n1
122-99-6 204-589-7Ethanol, 2-Phenoxy-OCCOc1ccccc1
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
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
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
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
131983-72-7 603-543-7TriticonazoleCC1(C)CCC(=Cc2ccc(Cl)cc2)C1(O)Cn3cncn3
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
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
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
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
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
153719-23-4 604-921-44h-1,3,5-Oxadiazin-4-Imine, 3-[(2-Chloro-5-Thiazolyl)Methyl]Tetrahydro-5-Methyl-N-Nitro-CN1COCN(Cc2cnc(Cl)s2)C1=N[N+](=O)[O-]
156052-68-5 605-037-1ZoxamideCCC(C)(NC(=O)c1cc(Cl)c(C)c(Cl)c1)C(=O)CCl
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-]
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
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
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-]
1912-24-9 217-617-8AtrazineCCNc1nc(Cl)nc(NC(C)C)n1
1918-02-1 217-636-12-Pyridinecarboxylic Acid, 4-Amino-3,5,6-Trichloro-Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
1929-82-4 217-682-2Pyridine, 2-Chloro-6-(Trichloromethyl)-Clc1cccc(n1)C(Cl)(Cl)Cl
19666-30-9 243-215-71,3,4-Oxadiazol-2(3h)-One, 3-[2,4-Dichloro-5-(1-Methylethoxy)Phenyl]-5-(1,1-Dimethylethyl)-CC(C)Oc1cc(N2N=C(OC2=O)C(C)(C)C)c(Cl)cc1Cl
199119-58-9 688-332-82-Pyridinesulfonamide, N-[[(4,6-Dimethoxy-2-Pyrimidinyl)Amino]Carbonyl]-3-(2,2,2-Trifluoroethoxy)-, Sodium Salt (1:1)[Na].COc1cc(OC)nc(\N=C(\[O-])NS(=O)(=O)c2ncccc2OCC(F)(F)F)n1
21564-17-0 244-445-0Thiocyanic Acid, (2-Benzothiazolylthio)Methyl EsterN#CSCSc1nc2ccccc2s1
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
2303-17-5 218-962-7Carbamothioic Acid, N,N-Bis(1-Methylethyl)-, S-(2,3,3-Trichloro-2-Propen-1-Yl) EsterCC(C)N(C(C)C)C(=O)SCC(=C(Cl)Cl)Cl
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
23103-98-2 245-430-1Carbamic Acid, N,N-Dimethyl-, 2-(Dimethylamino)-5,6-Dimethyl-4-Pyrimidinyl EsterCN(C)C(=O)Oc1nc(nc(C)c1C)N(C)C
2312-35-8 219-006-1Sulfurous Acid, 2-[4-(1,1-Dimethylethyl)Phenoxy]Cyclohexyl 2-Propyn-1-Yl EsterCC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1
23135-22-0 245-445-3Ethanimidothioic Acid, 2-(Dimethylamino)-N-[[(Methylamino)Carbonyl]Oxy]-2-Oxo-, Methyl EsterCNC(=O)O\N=C(/SC)\C(=O)N(C)C
23950-58-5 245-951-4Benzamide, 3,5-Dichloro-N-(1,1-Dimethyl-2-Propyn-1-Yl)-CC(C)(NC(=O)c1cc(Cl)cc(Cl)c1)C#C
25606-41-1 247-125-9Carbamic Acid, N-[3-(Dimethylamino)Propyl]-, Propyl Ester, Hydrochloride (1:1)N(C(OCCC)=O)CCC[NH+](C)C.[ClH-]
27314-13-2 248-397-1NorflurazonCNC1=C(Cl)C(=O)N(N=C1)c2cccc(c2)C(F)(F)F
28249-77-6 248-924-5Carbamothioic Acid, N,N-Diethyl-, S-[(4-Chlorophenyl)Methyl] EsterCCN(CC)C(=O)SCc1ccc(Cl)cc1
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
298-00-0 206-050-1Phosphorothioic Acid, O,O-Dimethyl O-(4-Nitrophenyl) EsterCOP(=S)(OC)Oc1ccc(cc1)[N+](=O)[O-]
300-76-5 206-098-3Phosphoric Acid, 1,2-Dibromo-2,2-Dichloroethyl Dimethyl EsterCOP(=O)(OC)OC(Br)C(Cl)(Cl)Br
30560-19-1 250-241-2AcephateCOP(=O)(NC(=O)C)SC
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
3337-71-1 222-077-1AsulamCOC(=O)NS(=O)(=O)c1ccc(N)cc1
335-67-1 206-397-9Perfluorooctanoic acidOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
3380-34-5 222-182-2IrgasanOc1cc(Cl)ccc1Oc2ccc(Cl)cc2Cl
34014-18-1 251-793-7TebuthiuronCNC(=O)N(C)c1nnc(s1)C(C)(C)C
34256-82-1 251-899-3AcetochlorCCOCN(C(=O)CCl)c1c(C)cccc1CC
35575-96-3 252-626-0AzamethiphosCOP(=O)(OC)SCN1C(=O)Oc2cc(Cl)cnc12
40487-42-1 254-938-2PendimethalinCCC(CC)Nc1c(cc(C)c(C)c1[N+](=O)[O-])[N+](=O)[O-]
41198-08-7 255-255-2ProfenofosCCCSP(=O)(OCC)Oc1ccc(Br)cc1Cl
42874-03-3 255-983-0OxyfluorfenCCOc1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
43121-43-3 256-103-8TriadimefonCC(C)(C)C(=O)C(Oc1ccc(Cl)cc1)n2cncn2
50-65-7 200-056-8NiclosamideOc1ccc(Cl)cc1C(=O)Nc2ccc(cc2Cl)[N+](=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-]
51-03-6 200-076-7Piperonyl ButoxideCCCCOCCOCCOCc1cc2OCOc2cc1CCC
51707-55-2 257-356-7ThidiazuronO=C(Nc1ccccc1)Nc2cnns2
52-68-6 200-149-3TrichlorfonCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
52645-53-1 258-067-9PermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OCC1=CC(OC2=CC=CC=C2)=CC=C1
53112-28-0 610-963-4PyrimethanilCc1cc(C)nc(Nc2ccccc2)n1
55335-06-3 259-597-3TriclopyrOC(=O)COc1nc(Cl)c(Cl)cc1Cl
56-38-2 200-271-7ParathionP(Oc1ccc([N+](=O)[O-])cc1)(OCC)(OCC)=S
5902-51-2 227-595-1TerbacilCC1=C(Cl)C(=O)N(C(=O)N1)C(C)(C)C
59669-26-0 261-848-7ThiodicarbCSC(=NOC(=O)N(C)SN(C)C(=O)ON=C(C)SC)C
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
67747-09-5 266-994-5ProchlorazCCCN(CCOC1=C(Cl)C=C(Cl)C=C1Cl)C(=O)N1C=CN=C1
68694-11-1 614-708-8TriflumizoleCCCOC\C(=N/c1ccc(Cl)cc1C(F)(F)F)\n2ccnc2
6923-22-4 230-042-7MonocrotophosCNC(=O)\C=C(/C)\OP(=O)(OC)OC
71751-41-2 615-339-5AbamectinCO[C@H]1C[C@H](O[C@H]2[C@H](C)O[C@H](C[C@@H]2OC)O[C@H]3[C@@H](C)C=CC=C4CO[C@@H]5[C@H](O)C(C)=C[C@@H](C(=O)O[C@@H]6C[C@@H](CC=C3C)O[C@@]7(C6)O[C@H](C(C)C)[C@@H](C)C=C7)[C@@]45O)O[C@@H](C)[C@@H]1O.CC[C@@H](C)[C@H]8O[C@@]9(C[C@@H]%10C[C@@H](CC=C(C)[C@@H](O[C@H]%11C[C@H](OC)[C@@H](O[C@H]%12C[C@H](OC)[C@@H](O)[C@H](C)O%12)[C@H](C)O%11)[C@@H](C)C=CC=C%13CO[C@@H]%14[C@H](O)C(C)=C[C@@H](C(=O)O%10)[C@@]%13%14O)O9)C=C[C@@H]8C
7287-19-6 230-711-3PrometrynCSc1nc(NC(C)C)nc(NC(C)C)n1
74051-80-2 277-682-3SethoxydimCCCC(=NOCC)C1=C(O)CC(CC(C)SCC)CC1=O
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
82097-50-5 617-298-9TriasulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2OCCCl)n1
83-79-4 201-501-9RotenoneCOc1cc2OC[C@H]3Oc4c5C[C@@H](Oc5ccc4C(=O)[C@H]3c2cc1OC)C(=C)C
834-12-8 212-634-7AmetrynCCNc1nc(NC(C)C)nc(SC)n1
84087-01-4 617-530-9QuincloracOC(=O)c1c(Cl)ccc2cc(Cl)cnc12
86209-51-0 617-814-2Primisulfuron-MethylCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(OC(F)F)cc(OC(F)F)n2
87-90-1 201-782-8SymcloseneCln1c(=O)n(Cl)c(=O)n(Cl)c1=O
87820-88-0 618-075-9TralkoxidymCCON=C(CC)C1=C(O)CC(CC1=O)c2c(C)cc(C)cc2C
88671-89-0 618-198-8MyclobutanilCCCCC(Cn1cncn1)(C#N)c2ccc(Cl)cc2
90-43-7 201-993-52-PhenylphenolOc1ccccc1-c2ccccc2
94-75-7 202-361-12,4-Dc1(c(cc(Cl)cc1)Cl)OCC(O)=O
94-82-6 202-366-92,4-DBOC(=O)CCCOc1ccc(Cl)cc1Cl
96182-53-5 619-195-4TebupirimfosCCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C
96489-71-3 619-218-8PyridabenCC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C
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