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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
188425-85-6 606-143-0BoscalidClc1ccc(cc1)c2ccccc2NC(=O)c3cccnc3Cl
1918-00-9 217-635-6DicambaCOc1c(Cl)ccc(Cl)c1C(O)=O
1918-02-1 217-636-12-Pyridinecarboxylic Acid, 4-Amino-3,5,6-Trichloro-Nc1c(Cl)c(Cl)nc(C(=O)O)c1Cl
39515-41-8 254-485-0FenpropathrinCC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C
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
420-04-2 206-992-3CyanamideNC#N
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
43222-48-6 256-152-5Difenzoquat MetilsulfateC[n+]1c(cc(c2ccccc2)n1C)c3ccccc3
4376-18-5 224-476-6Methyl Hydrogen PhthalateCOC(=O)c1ccccc1C(=O)O
4376-20-9 224-477-1Phthalic Acid, Mono-2-Ethyl Hexyl EsterCCCCC(CC)COC(=O)c1ccccc1C(O)=O
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
51218-45-2 257-060-8MetolachlorCCc1cccc(C)c1N(C(C)COC)C(=O)CCl
51235-04-2 257-074-4HexazinoneCN(C)C1=NC(=O)N(C2CCCCC2)C(=O)N1C
51338-27-3 257-141-8Diclofop-MethylCOC(=O)C(C)Oc1ccc(Oc2ccc(Cl)cc2Cl)cc1
51707-55-2 257-356-7ThidiazuronO=C(Nc1ccccc1)Nc2cnns2
52-68-6 200-149-3TrichlorfonCOP(=O)(OC)C(O)C(Cl)(Cl)Cl
52315-07-8 257-842-9CypermethrinCC1(C)C(C=C(Cl)Cl)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
5234-68-4 226-031-1CarboxinCC1=C(SCCO1)C(=O)Nc2ccccc2
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
533-74-4 208-576-7DazometCN1CSC(=S)N(C)C1
54593-83-8 611-172-7ChlorethoxyfosCCOP(=S)(OCC)OC(Cl)C(Cl)(Cl)Cl
55-38-9 200-231-9FenthionCOP(=S)(OC)Oc1ccc(SC)c(C)c1
55219-65-3 259-537-6TriadimenolCC(C)(C)C(O)C(Oc1ccc(Cl)cc1)n2cncn2
55283-68-6 259-564-3EthalfluralinCCN(CC(=C)C)c1c(cc(cc1[N+](=O)[O-])C(F)(F)F)[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
556-61-6 209-132-5Methyl IsothiocyanateCN=C=S
5598-13-0 227-011-5Chlorpyrifos-MethylCOP(=S)(OC)Oc1nc(Cl)c(Cl)cc1Cl
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
57966-95-7 261-043-0CymoxanilCCNC(=O)NC(=O)\C(=N\OC)\C#N
58-89-9 200-401-2LindaneCl[C@@H]1[C@H](Cl)[C@@H](Cl)[C@H](Cl)[C@H](Cl)[C@H]1Cl
584-79-2 209-542-4D-Cis,Trans-AllethrinCC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C
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
60-51-5 200-480-3DimethoateCNC(=O)CSP(=S)(OC)OC
60168-88-9 262-095-7FenarimolOC(C1=CC=C(Cl)C=C1)(C1=CN=CN=C1)C1=C(Cl)C=CC=C1
60207-90-1 262-104-4PropiconazoleCCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
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
62-73-7 200-547-7DichlorvosCOP(=O)(OC)OC=C(Cl)Cl
62924-70-3 613-108-3FlumetralinCCN(Cc1c(F)cccc1Cl)c2c(cc(cc2[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
63-25-2 200-555-0CarbarylCNC(=O)Oc1cccc2ccccc12
6317-18-6 228-652-3Methylene Bis(Thiocyanate)N#CSCSC#N
64902-72-3 265-268-5ChlorsulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2Cl)n1
69806-50-4 274-125-6Fluazifop-ButylCCCCOC(=O)C(C)Oc1ccc(Oc2ccc(cn2)C(F)(F)F)cc1
709-98-8 211-914-6PropanilCCC(=O)Nc1ccc(Cl)c(Cl)c1
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
72-43-5 200-779-9MethoxychlorCOc1ccc(cc1)C(c2ccc(OC)cc2)C(Cl)(Cl)Cl
72490-01-8 276-696-7FenoxycarbCCOC(=O)NCCOc1ccc(Oc2ccccc2)cc1
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
741-58-2 212-010-4BensulideCC(C)OP(=S)(OC(C)C)SCCNS(=O)(=O)c1ccccc1
74115-24-5 277-728-2ClofentezineClc1ccccc1c2nnc(nn2)c3ccccc3Cl
74223-64-6 616-063-8Metsulfuron-MethylCOC(=O)c1ccccc1S(=O)(=O)NC(=O)Nc2nc(C)nc(OC)n2
75-60-5 200-883-4Cacodylic AcidC[As](C)(O)=O
759-94-4 212-073-8EptcCCCN(CCC)C(=O)SCC
76-87-9 200-990-6FentinO[Sn](c1ccccc1)(c2ccccc2)c3ccccc3
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
7696-12-0 231-711-6TetramethrinCC(=CC1C(C(=O)OCN2C(=O)C3=C(CCCC3)C2=O)C1(C)C)C
77501-63-4 616-466-9LactofenCCOC(=O)C(C)OC(=O)c1cc(Oc2ccc(cc2Cl)C(F)(F)F)ccc1[N+](=O)[O-]
7786-34-7 232-095-1MevinphosCOC(=O)\C=C(/C)OP(=O)(OC)OC
78-48-8 201-120-8TribufosCCCCSP(=O)(SCCCC)SCCCC
78587-05-0 616-638-3HexythiazoxC[C@@H]1[C@H](SC(=O)N1C(=O)NC2CCCCC2)c3ccc(Cl)cc3
85509-19-9 617-717-5FlusilazoleC[Si](Cn1cncn1)(c2ccc(F)cc2)c3ccc(F)cc3
86-50-0 201-676-1Azinphos-MethylCOP(=S)(OC)SCN1N=Nc2ccccc2C1=O
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
87546-18-7 618-030-3Flumiclorac-PentylCCCCCOC(=O)COc1cc(N2C(=O)C3=C(CCCC3)C2=O)c(F)cc1Cl
87674-68-8 618-045-5DimethenamidCOCC(C)N(C(=O)CCl)c1c(C)csc1C
87818-31-3 618-074-3CinmethylinCC(C)[C@@]12CC[C@@](C)(O1)[C@H](C2)OCc3ccccc3C
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
9006-42-2 618-430-8Metiram-Zinc
94-74-6 202-360-6McpaCc1cc(Cl)ccc1OCC(O)=O
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
94125-34-5 619-000-2ProsulfuronCOc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2CCC(F)(F)F)n1
94361-06-5 619-020-1CyproconazoleCC(C1CC1)C(O)(Cn2cncn2)c3ccc(Cl)cc3
950-37-8 213-449-4MethidathionCOC1=NN(CSP(=S)(OC)OC)C(=O)S1
95737-68-1 619-166-6PyriproxifenCC(COc1ccc(Oc2ccccc2)cc1)Oc3ccccn3
96-45-7 202-506-9EthylenethioureaS=C1NCCN1
96182-53-5 619-195-4TebupirimfosCCOP(=S)(OC(C)C)Oc1cnc(nc1)C(C)(C)C
962-58-3 DiazoxonCCOP(=O)(OCC)Oc1cc(C)nc(n1)C(C)C
96489-71-3 619-218-8PyridabenCC(C)(C)N1N=CC(=C(Cl)C1=O)SCc2ccc(cc2)C(C)(C)C
97780-06-8 619-290-0Ethametsulfuron MethylCCOc1nc(NC)nc(NC(=O)NS(=O)(=O)c2ccccc2C(=O)OC)n1
97886-45-8 619-297-9DithiopyrCSC(=O)c1c(CC(C)C)c(C(=O)SC)c(nc1C(F)F)C(F)(F)F
98886-44-3 619-377-3FosthiazateCCOP(=O)(SC(C)CC)N1CCSC1=O
98967-40-9 619-383-6FlumetsulamCc1ccn2nc(nc2n1)S(=O)(=O)Nc3c(F)cccc3F
99-30-9 202-746-4Dichloranc1c(cc(c(c1Cl)N)Cl)[N+](=O)[O-]
- Milbemectin (Mix Of >70% Milbemycin A4 Cas 51596-11-3; <30% Milbemycin A3 Cas 51596-10-2)
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