CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
52-68-6	Trichlorfon	COP(=O)(C(O)C(Cl)(Cl)Cl)OC	in vitro CA positive	in vitro CA positive	COP(=O)(C(O)C(Cl)(Cl)Cl)OC; COP(=O)(C(O)C(Cl)Cl)OC; COP(=O)(C(O)C(O)(Cl)Cl)OC	Chemicals Evaluation and Research Institute, Japan
60-51-5	Dimethoate	CNC(=O)CSP(=S)(OC)OC	in vitro CA positive	in vitro CA positive	CNC(=O)CSP(=S)(OC)OC; CNC(=O)CSP(=O)(OC)OC; COP(=S)(OC)SCC(N)=O; COP(=O)(OC)SCC(N)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
62-73-7	Dichlorvos	COP(=O)(OC)OC=C(Cl)Cl	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC=C(Cl)Cl; COP(=O)(OC)OC1C(Cl)(Cl)O1; COP(=O)(OC)OC(Cl)C(=O)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
122-14-5	Fenitrothion	Cc1cc(OP(=S)(OC)OC)ccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Cc1cc(OP(=S)(OC)OC)ccc1N(=O)=O; Cc1cc(OP(=O)(OC)OC)ccc1N(=O)=O; COP(=S)(OC)Oc1ccc(N(=O)=O)c(CO)c1; COP(=S)(OC)Oc1ccc(N(=O)=O)c(C=O)c1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
512-56-1	Trimethylphosphate	COP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	COP(=O)(OC)OC	ECVAM DB
86-50-0	Azinphos-methyl	COP(=S)(OC)SCN1C(=O)c2ccccc2N=N1	in vitro CA positive	in vitro CA positive	COP(=S)(OC)SCN1C(=O)c2ccccc2N=N1; COP(=O)(OC)SCN1C(=O)c2ccccc2N=N1; COP(=O)(OC)SCN1C(=O)c2cc(O)ccc2N=N1	http://webwiser.nlm.nih.gov/getSubstanceData.do?substanceId=99&displaySubstanceName=Azinphosmethyl&STCCID=&UNNAID=&selectedDataMenuItemID=62
6923-22-4	Monocrotophos	CC(=CC(=O)NC)OP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	CC(=CC(=O)NC)OP(=O)(OC)OC; CC(=CC(N)=O)OP(=O)(OC)OC	M.F. Lin, C.L. Wu, T.C. Wang; Pesticide clastogenicity in Chinese hamster ovary cells, Mutat. Res . Volume 188, Issue 3, July 1987, Pages 241–250
301-12-2	Oxydemeton-methyl	CCS(=O)CCSP(=O)(OC)OC	in vitro CA positive	in vitro CA positive	CCS(=O)CCSP(=O)(OC)OC; CCS(=O)(=O)CCSP(=O)(OC)OC; CCSCCSP(=O)(OC)OC	USEPA/Office of Pesticide Programs; Oxydemeton-methyl: Revised HED Toxicology Chapter for the Reregistration Eligibility Decision (RED) Document. August 1999. Available from, as of June 19, 2003: http://www.epa.gov/oppsrrd1/op/oxydemeton-methyl/toxicology.pdf