CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
75-34-3	1,1-Dichloroethane	CC(Cl)Cl	in vitro CA negative	in vitro CA positive	OCC(Cl)Cl; O=CC(Cl)Cl; OC(=O)C(Cl)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA positive	BrC(Br)C(Br)Br; BrCC(Br)Br; O=C(Br)C(Br)Br; OC(Br)C(Br)Br	NIHS Japan
75-25-2	Tribromomethane	BrC(Br)Br	in vitro CA positive	in vitro CA positive	BrC(Br)Br	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
75-35-4	Vinylidene Chloride	C=C(Cl)Cl	in vitro CA positive	in vitro CA positive	O=CC(Cl)Cl; OC(=O)C(Cl)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
124-48-1	Dibromochloromethane	ClC(Br)Br	in vitro CA positive	in vitro CA positive	ClC(Br)Br; ClCBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA positive	O=C(Cl)C(Cl)Cl; O=CC(Cl)(Cl)Cl; OC(=O)C(Cl)Cl; OCC(Cl)(Cl)Cl	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
75-45-6	chlorodifluoromethane	FC(F)Cl	in vitro CA negative	in vitro CA positive	FC(F)Cl	Asakura, M., Sasaki, T., Sugiyama, T., Arito, H., Fukushima, S., Matsushima, T., An improved system for exposure of cultured mammalian cells to gaseous compounds in the chromosomal aberration assay. Mutat. Res., 2008, 652(2), 122-30.
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)(=O)C(O)C(Cl)(Cl)Cl; COP(=O)(C(O)C(Cl)Cl)OC; OC(C(Cl)(Cl)Cl)P(O)(O)=O; OC(C(Cl)Cl)P(O)(O)=O	Chemicals Evaluation and Research Institute, Japan
133-06-2	Captan	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)Cl; OSC(Cl)(Cl)Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
71-55-6	1,1,1-trichloroethane; Ethane, 1,1,1-trichloro-; Chlorten	CC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	OCC(Cl)(Cl)Cl; O=CC(Cl)(Cl)Cl; OCC(Cl)Cl; O=CC(Cl)Cl	Galloway, Sm, et al.; Chromosome Aberrations And Sister Chromatid Exchanges In Chinese Hamster Ovary Cells: Evaluations Of 108 Chemicals; Environ. Mol. Mutagen. 10 (Suppl. 10):1-175, 1987
2425-06-1	Captafol	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(Cl)Cl; OC12CC=CCC1C(=O)N(SC(Cl)(Cl)C(Cl)Cl)C2=O; OSC(Cl)(Cl)C(Cl)Cl; O=C1C2CC=CCC2C(=O)N1SC(Cl)(Cl)C(=O)Cl	H. Tezuka, N. Ando, R. Suzuki, M. Terahata, M. Moriya, Y. Shirasu, Sister-chromatid exchanges and chromosomal aberrations in cultured Chinese hamster cells treated with pesticides positive in microbial reversion assays. Mutat. Res., 1980, 78(2),177-191.
302-17-0	Chloral hydrate	OC(O)C(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(O)C(Cl)(Cl)Cl; O=CC(Cl)(Cl)Cl; OCC(Cl)(Cl)Cl; OCC(Cl)Cl	TOXICOLOGICAL REVIEW OF CHLORAL HYDRATE (CAS No. 302-17-0) In Support of Summary Information on the Integrated Risk Information System (IRIS) August 2000 U.S. Environmental Protection Agency Washington, DC
79-43-6	dichloracetic acid	OC(=O)C(Cl)Cl	in vitro CA positive	in vitro CA positive	OC(=O)C(Cl)Cl	JAPAN CHEMICAL INDUSTRY ECOLOGY- TOXICOLOGY AND INFORMATION CENTER, JAPAN; MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THE TOXICITY INVESTIGATION OF THE INDUSTRIAL SAFETY AND HEALTH LAW; 1996
133-07-3	folpet	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	O=C1c2ccccc2C(=O)N1SC(Cl)(Cl)Cl; OSC(Cl)(Cl)Cl	Gail et. al. Genetic toxicology of folpet and captan; critical Revies in Toxicology, 2010; 40(6):546-574
79-34-5	1,1,2,2-Tetrachloroethane	ClC(Cl)C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC(Cl)C(Cl)Cl; O=C(Cl)C(Cl)Cl; OC(=O)C(Cl)Cl	NTP Technical Report on the Toxicity Studies of 1,1,2,2-Tetrachloroethane (CAS No. 79-34-5) Administered in Microcapsules in Feed to F344/N Rats and B6C3F1 Mice, March 2004; https://ntp.niehs.nih.gov/ntp/htdocs/st_rpts/tox049.pdf