CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	
75-34-3	1,1-Dichloroethane	CC(Cl)Cl	in vitro CA negative	in vitro CA positive	OCC(Cl)Cl; OCCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
76-44-8	Heptachlor	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	in vitro CA negative	in vitro CA positive	OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl; OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)C2(Cl)C(Cl)=C1Cl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
109-69-3	N-butyl chloride	CCCCCl	in vitro CA negative	in vitro CA positive	OCCCCCl	NIHS Japan
78-43-3	Tris(dichloropropyl)phosphate	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OCC(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
3322-93-8	1-(1,2-Dibromoethyl)-3,4-Dibromocyclohexane	BrCC(Br)C1CCC(Br)C(Br)C1	in vitro CA positive	in vitro CA positive	OC1CCC(C(Br)CBr)CC1Br	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
112-26-5	1,2-Bis(2-chloroethoxy)ethane	ClCCOCCOCCCl	in vitro CA positive	in vitro CA positive	OCCCl	NIHS Japan
74-96-4	bromoethane	CCBr	in vitro CA negative	in vitro CA positive	OCCBr	NTP Toxicology and Carcinogenesis Studies of Bromoethane (Ethyl Bromide) (CAS No. 74-96-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies). Natl. Toxicol. Program Tech. Rep. Ser., 1989, 363, 1-186.
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OCC(Br)CBr; OCC(O)CBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
106-89-8	(chloromethyl)oxirane	ClCC1CO1	in vitro CA positive	in vitro CA positive	OCC(O)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
109-64-8	1,3-Dibromopropane	BrCCCBr	in vitro CA positive	in vitro CA positive	OCC(O)CBr	NIHS Japan
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	OCC(O)CCl	NIHS Japan
126-72-7	Tris(2,3-Dibromopropyl)Phosphate	O=P(OCC(Br)CBr)(OCC(Br)CBr)OCC(Br)CBr	in vitro CA positive	in vitro CA positive	OCC(Br)CBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OCC(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
1024-57-3	heptachlor_epoxide	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2	in vitro CA positive	in vitro CA positive	OC1C(O)C(Cl)C2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(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	GALLOWAY,SM, ARMSTRONG, MJ, REUBEN,C, COLMAN,S BROWN,B, CANNON,C, BLOOM,A.D, NAKAMURA,F, AHMED,M. DUK,S, RIMPO,J, MARGOLIN,BH, RESNICK,MA, ANDERSON,B AND ZEIGER,E; CHROMOSOME ABERRATIONS AND SISTER CHROMATID EXCHANGES IN CHINESE HAMSTER OVARY CELLS: EVALUATIONS OF 108 CHEMICALS; ENVIRON. MOL. MUTAGEN. 10(SUPPL. 10):1-175, 1987
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	OCCCl	Gregg, N. et al.: 1,2-Dichloroethane, Critria Document for|an Occupational Exposure Limit, HSE, London, 1993; Sofuni, T. et al. (1985): Eisei Shikenjo Hokoku 103, 64 -|75.
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	OCC(Cl)CCl	Galloway S., et al., Environ .Mol. Mutagen., 10, 1-75, 1987.
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	OCCBr	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.
75-26-3	2-bromopropane	CC(C)Br	in vitro CA positive	in vitro CA positive	CC(Br)CO	Ministry of Labour, Japan; Mutagen. Test Data of Exist. Chem. Subst.; JETOC (Ed.) Supp. 2 (2000) (Tables in English)
302-17-0	Chloral hydrate	OC(O)C(Cl)(Cl)Cl	in vitro CA positive	in vitro CA positive	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
127-00-4	1-chloro-2-propanol	CC(O)CCl	in vitro CA positive	in vitro CA positive	CC(O)CCl	NTP Toxicology and Carcinogenesis Studies of 1-Chloro-2-propanol (Technical Grade) (CAS NO. 127-00-4) in F344/N Rats and B6C3F1 Mice (Drinking Water Studies. Natl Toxicol Program Tech Rep Ser. 1998 Sep; 477:1-264
107-07-3	2-Chloroethanol	OCCCl	in vitro CA positive	in vitro CA positive	OCCCl	Tennant R.W. et al. Year 1987 Science, 236, 933-941
5634-39-9	iodinated glycerol	CC(I)C1OCC(CO)O1	in vitro CA positive	in vitro CA positive	OCC1COC(C(I)CO)O1; OCC(I)C1OCC(C=O)O1; OCC(I)C1OCC(C(O)=O)O1	NTP technical report on the toxicology and carcinogenesis studies of iodinated glycerol (CAS 5634-39-9) in F344/N rats and B6C3F1 mice. John Edgar French, NTP TR 340, March, 1990