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	O=CCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, 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	O=P(OCC(Cl)CCl)(OCC(Cl)CCl)OC=C(Cl)CCl; OP(=O)(OCC(Cl)CCl)OC=C(Cl)CCl; O=CC(Cl)CCl; OC(=O)C(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	O=C1CCC(C(Br)CBr)CC1Br	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
611-19-8	benzene, 1-chloro-2-(chloromethyl)-	ClCc1ccccc1Cl	in vitro CA positive	in vitro CA positive	ClCc1ccccc1Cl; Oc1ccc(CCl)c(Cl)c1; Oc1cccc(Cl)c1CCl; Oc1cccc(CCl)c1Cl; Oc1ccc(Cl)c(CCl)c1	NIHS Japan
112-26-5	1,2-Bis(2-chloroethoxy)ethane	ClCCOCCOCCCl	in vitro CA positive	in vitro CA positive	O=CCCl	NIHS Japan
3296-90-0	1,3-propanediol, 2,2-bis(brme)-	OCC(CO)(CBr)CBr	in vitro CA positive	in vitro CA positive	OCC(CBr)(CBr)C=O; OCC(CBr)(CBr)C(O)=O	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
108-60-1	bis (1-methyl-2-chloroethyl) ether	CC(CCl)OC(C)CCl	in vitro CA positive	in vitro CA positive	CC(CCl)OC(CCl)C=O; CC(CCl)OC(CCl)C(O)=O	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
532-27-4	2-chloroacetophenone	O=C(CCl)c1ccccc1	in vitro CA negative	in vitro CA positive	O=C(CCl)c1ccccc1; Oc1ccc(C(=O)CCl)cc1	NTP Toxicology and Carcinogenesis Studies of 2-Chloroacetophenone (CAS No. 532-27-4) in F344/N Rats and B6C3F1 Mice (Inhalation Studies). Natl Toxicol Program Tech Rep Ser 1990 Mar; 379:1-191; http://www.pubfacts.com/detail/12692642/NTP-Toxicology-and-Carcinogenesis-Studies-of-2-Chloroacetophenone-CAS-No.-532-27-4-in-F344/N-Rats-an; http://ntp.niehs.nih.gov/results/pubs/longterm/reports/longterm/tr300399/abstracts/tr379/index.html
74-96-4	bromoethane	CCBr	in vitro CA negative	in vitro CA positive	O=CCBr	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	O=CC(Br)CBr; OC(=O)C(Br)CBr; OC(CBr)C=O	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	OC(CCl)C=O; OC(CCl)C(O)=O	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	OC(CBr)C=O	NIHS Japan
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	OC(CCl)C=O	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	O=CC(Br)CBr; OC(=O)C(Br)CBr	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
154-93-8	carmustine	O=C(NCCCl)N(CCCl)N=O	in vitro CA positive	in vitro CA positive	O=CCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
494-03-1	chlornaphazine	ClCCN(CCCl)c1ccc2ccccc2c1	in vitro CA positive	in vitro CA positive	O=CCCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
542-75-6	1,3-Dichloropropene	ClCC=CCl	in vitro CA positive	in vitro CA positive	ClCC=CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
598-72-1	alpha-Bromopropionic_acid	CC(Br)C(O)=O	in vitro CA positive	in vitro CA positive	CC(Br)C(O)=O	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	O=CC(Cl)CCl; OC=C(Cl)CCl; OC(=O)C(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
2052-01-9	alpha-Bromoisobutyric acid	CC(C)(Br)C(O)=O	in vitro CA positive	in vitro CA positive	CC(C)(Br)C(O)=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
107-06-2	1,2-Dichloroethane	ClCCCl	in vitro CA positive	in vitro CA positive	O=CCCl	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	C=C(Cl)CCl; O=CC(Cl)CCl; OC(=O)C(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	O=CCBr	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.
96-18-4	1,2,3-Trichloropropane	ClCC(Cl)CCl	in vitro CA positive	in vitro CA positive	ClCC(Cl)=CCl	1,2,3-Trichloropropane, CAS No 96-18-4. NTP Technical Report on the Toxicology and Carcinogenesis Studies in F344/N rats and B6C3F1 Mice (gavage studies). 1993, pp.9, 63
107-05-1	Allyl chloride	C=CCCl	in vitro CA positive	in vitro CA positive	C=CCCl	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; (SUPPL), 1997
100-44-7	Benzyl chloride	ClCc1ccccc1	in vitro CA positive	in vitro CA positive	ClCc1ccccc1; Oc1ccc(CCl)cc1; Oc1cccc(CCl)c1; Oc1ccc(CCl)cc1O	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; (SUPPL), 1997
75-26-3	2-bromopropane	CC(C)Br	in vitro CA positive	in vitro CA positive	CC(Br)C=O; CC(Br)C(O)=O	Ministry of Labour, Japan; Mutagen. Test Data of Exist. Chem. Subst.; JETOC (Ed.) Supp. 2 (2000) (Tables in English)
77439-76-0	3-Chloro-4-(dichloromethyl)-5-hydroxy-2(5H)-furanone	OC1C(C(Cl)Cl)=C(Cl)C(=O)O1	in vitro CA positive	in vitro CA positive	OC1C(CCl)=C(Cl)C(=O)O1; OC(O)C(CCl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(CCl)C=O	MATSUMURA,H, WATANABE,M, MATSUMOTO,K AND OHTA,T; 3-CHLORO-4-(DICHLOROMETHYL)-5-HYDROXY-2(5H)-FURANONE (MX) INDUCES GENE MUTATIONS AND INHIBITS METABOLIC COOPERATION IN CULTURED CHINESE HAMSTER CELLS; J. TOXICOL. ENVIRON. HEALTH 43(1):65-72, 1994
13909-09-6	Semustine	CC1CCC(NC(=O)N(CCCl)N=O)CC1	in vitro CA positive	in vitro CA positive	O=CCCl	Shah VC, Vyas RC, Adhvaryu SG; Cytogenetic effects of Me-CCNU on sister chromatid exchange frequency, cellular kinetics and chromosome aberrations. Neoplasma [1986, 33(1):33-37]
563-47-3	3-chloro-2-methylprop-1-ene	CC(=C)CCl	in vitro CA positive	in vitro CA positive	CC(=C)CCl	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; (Suppl. 2), 2000
107-07-3	2-Chloroethanol	OCCCl	in vitro CA positive	in vitro CA positive	O=CCCl	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)C=O)O1; OCC1COC(C(I)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