CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
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	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
87-68-3	Hexachloro-1,3-Butadiene	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl	in vitro CA positive	in vitro CA positive	ClC(Cl)=C(Cl)C(Cl)=C(Cl)Cl; ClC(Cl)=C(Cl)C1(Cl)C(Cl)(Cl)O1	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
616-23-9	2,3-dichloro-1-propanol	OCC(Cl)CCl	in vitro CA positive	in vitro CA positive	OC=C(Cl)CCl	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
78-87-5	1,2-Dichloropropane	CC(Cl)CCl	in vitro CA positive	in vitro CA positive	C=C(Cl)CCl	Galloway S., et al., Environ .Mol. Mutagen., 10, 1-75, 1987.
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
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	OC(O)C(C(Cl)Cl)=C(Cl)C(O)=O; OC(=O)C(Cl)=C(C=O)C(Cl)Cl; OC(O)C(CCl)=C(Cl)C(O)=O; OC(=O)C(C(Cl)Cl)=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
21739-91-3	cytembena	COc1ccc(C(=O)C(\Br)=C/C(=O)O{-}.[Na]{+})cc1	in vitro CA positive	in vitro CA positive	COc1ccc(C(=O)C(Br)=CC(O)=O)cc1; Oc1ccc(C(=O)C(Br)=CC(O)=O)cc1	Ivett, Jl., Brown, Bm., Rodgers, C., Anderson, Be., Resnick, Ma. And Zeiger, E.;Chromosomal Aberrations And Sister Chromatid Exchange Tests In Chinese Hamster Ovary Cells In Vitro. Iv. Results With 15 Chemicals; Environ. Mol. Mutagen. 14(3): 165-187, 1989