CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
76-44-8	Heptachlor	ClC1C=CC2C1C1(Cl)C(Cl)=C(Cl)C2(Cl)C1(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2; ClC1C2C(C3C1C1(Cl)C(Cl)C3(Cl)C(Cl)=C1Cl)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
77-73-6	Dicyclopentadiene	C1C=CC2C1C1CC2C=C1	in vitro CA negative	in vitro CA positive	C1C2C=CC1C1CC3C(C21)O3; OC1C2CC(C1O)C1CC3C(C21)O3	NIHS Japan
79-27-6	1,1,2,2-Tetrabromoethane	BrC(Br)C(Br)Br	in vitro CA negative	in vitro CA positive	BrC1C(Br)(Br)O1	NIHS Japan
85-01-8	Phenanthrene	c1cccc2ccc3ccccc3c12	in vitro CA negative	in vitro CA positive	C1=CC2C(c3ccc4ccccc4c13)O2; C1=CC2C(c3c1ccc1ccccc31)O2; c1cccc2C3C(c4ccccc4-c12)O3	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
110-83-8	cyclohexene	C1CCCC=C1	in vitro CA negative	in vitro CA positive	C1CCCC2C1O2	NIHS Japan
226-36-8	Dibenz(a,h)acridine	c1cccc2ccc3cc4c5ccccc5ccc4nc3c12	in vitro CA negative	in vitro CA positive	C1=CC2C(c3ccc4cc5c6ccccc6ccc5nc4c13)O2; C1=CC2C(c3c1ccc1c3cc3ccc4ccccc4c3n1)O2; C1=CC2C(c3ccc4c(cc5ccc6ccccc6c5n4)c13)O2; C1=CC2C(c3c1ccc1cc4c5ccccc5ccc4nc31)O2; Oc1c2ccc3ccccc3c2nc2ccc3C4C(C=Cc3c12)O4; Oc1c2ccc3ccccc3c2nc2ccc3C=CC4C(c3c12)O4; Oc1c2ccc3C4C(C=Cc3c2nc2ccc3ccccc3c12)O4; Oc1c2ccc3C=CC4C(c3c2nc2ccc3ccccc3c12)O4	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
57-97-6	7,12-Dimethylbenz(?)?nthracene	Cc1c2ccccc2c(C)c2ccc3ccccc3c12	in vitro CA positive	in vitro CA negative	Cc1c2ccccc2c(C)c2C3C(c4ccccc4-c12)O3	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	ClC1(Cl)CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
91-22-5	quinoline	c1cccc2cccnc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cccnc13)O2; OC1C2C(Nc3ccccc13)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
94-59-7	Safrole	C=CCc1ccc2c(c1)OCO2	in vitro CA positive	in vitro CA positive	C1C(Cc2ccc3c(c2)OCO3)O1	Ishidate Jr., M., and T. Sofuni (1985) in: J. Ashby et al.(Eds.), Progress in Mutation Research, Vol. 5, Elsevier,
100-42-5	Styrene	C=Cc1ccccc1	in vitro CA positive	in vitro CA positive	C1C(c2ccccc2)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
120-12-7	Anthracene	c1cccc2cc3ccccc3cc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccccc4cc13)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
224-42-0	Dibenz(a,j)acridine	c1cccc2ccc3c(cc4c5ccccc5ccc4n3)c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4c(cc5c6ccccc6ccc5n4)c13)O2; C1=CC2C(c3c1ccc1c3cc3c4ccccc4ccc3n1)O2; Oc1c2c3ccccc3ccc2nc2ccc3C4C(C=Cc3c12)O4; Oc1c2c3ccccc3ccc2nc2ccc3C=CC4C(c3c12)O4	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
224-53-3	Dibenz(c,h)acridine	c1cccc2ccc3cc4ccc5ccccc5c4nc3c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4cc5ccc6ccccc6c5nc4c13)O2; C1=CC2C(c3c1ccc1cc4ccc5ccccc5c4nc31)O2; Oc1c2ccc3ccccc3c2nc2c1ccc1C3C(C=Cc21)O3; Oc1c2ccc3ccccc3c2nc2c1ccc1C=CC3C(c21)O3	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
584-79-2	Allethrin	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC=C)=C2C)C1(C)C	in vitro CA positive	in vitro CA positive	CC(C)=CC1C(C(=O)OC2CC(=O)C(CC3CO3)=C2C)C1(C)C; OCC1C(O)CC(=O)C=1CC1CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
3048-65-5	1H-Indene, 3a,4,7,7a-tetrahydro-	C1C=CCC2CC=CC12	in vitro CA positive	in vitro CA positive	C1C=CCC2CC3C(C12)O3; OC1CC2CC3C(CC2C1O)O3; OC1CC2CC3C(C2CC1O)O3	NIHS Japan
79-01-6	Trichloroethylene	ClC=C(Cl)Cl	in vitro CA negative	in vitro CA positive	ClC1C(Cl)(Cl)O1	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
50-32-8	Benzo(a)pyrene	c1cccc2cc3ccc4cccc5ccc(c12)c3c45	in vitro CA positive	in vitro CA positive	C1=CC2C(c3cc4ccc5cccc6ccc(c13)c4c56)O2; C1=CC2C(c3c1cc1ccc4cccc5ccc3c1c45)O2	Deng, Cz., Fons, Mp., Rosenblatt, J., El-Zein, Ra., Abdel-Rahman, Sz., and Albrecht, T.; Nickel Potentiates The Genotoxic Effect of Benzo[A]Pyrene in Chinese Hamster Lung V-79 Cells; Environmental And Molecular Mutagenesis 47(3):150-161, 2006
91-64-5	2h-1-benzopyran-2-one	O=C1C=Cc2ccccc2O1	in vitro CA positive	in vitro CA positive	O=C1C2C(c3ccccc3O1)O2	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
394-69-4	5-fluoroquinoline	Fc1cccc2c1cccn2	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3cccc(F)c13)O2	Suzuki, T., Takeshita, K., Saeki, K., Kadoi, M., Hayashi, M. and Sofuni, T.; Clastogenicity of Quinoline and Monofluorinated Quinolines in Chinese Hamster Lung Cells; J. Health Sci. 53(3):325-328, 2007
91-20-3	Naphthalene	c1cccc2ccccc12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccccc13)O2	JAPAN CHEMICAL INDUSTRY ECOLOGY-TOXICOLOGY & INFORMATION CENTER (JETOC), JAPAN; MUTAGENICITY TEST DATA OF EXISTING CHEMICAL SUBSTANCES BASED ON THE TOXICITY INVESTIGATION SYSTEM OF THE INDUSTRIAL SAFETY AND HEALTH LAW, SUPPLEMENT 4; 2008
50-07-7	mitomycin	CC1=C(N)C(=O)C2C(COC(N)=O)C3(OC)C4C(CN3C=2C1=O)N4	in vitro CA positive	in vitro CA positive	CC1=C(N)C(=O)C2C(COC(N)=O)C3(OC)C4C(CN3C=2C1=O)N4	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
52-24-4	Tris(1-Aziridinyl)Phosphine Sulfide	S=P(N1CC1)(N1CC1)N1CC1	in vitro CA positive	in vitro CA positive	S=P(N1CC1)(N1CC1)N1CC1; O=P(N1CC1)(N1CC1)N1CC1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
79-06-1	2-propenamide;_Acrylamide	C=CC(N)=O	in vitro CA positive	in vitro CA positive	NC(=O)C1CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
96-09-3	Styrene Oxide	C1C(c2ccccc2)O1	in vitro CA positive	in vitro CA positive	C1C(c2ccccc2)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
96-13-9	2,3-Dibromo-1-Propanol	OCC(Br)CBr	in vitro CA positive	in vitro CA positive	BrCC1CO1	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	ClCC1CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
107-13-1	2-propenenitrile	C=CC#N	in vitro CA positive	in vitro CA positive	N#CC1CO1	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	BrCC1CO1	NIHS Japan
109-70-6	1-bromo-3-chloropropane;_Propane,_1-bromo-3-chloro-	ClCCCBr	in vitro CA positive	in vitro CA positive	ClCC1CO1	NIHS Japan
122-60-1	Phenyl glycidyl ether	C(C1CO1)Oc1ccccc1	in vitro CA positive	in vitro CA positive	C(C1CO1)Oc1ccccc1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
189-92-4	Pyrenoline	c1ccc2ccc3cc4cccnc4c4ccc1c2c34	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3c1cc1ccc4cccc5ccc3c1c45)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
230-27-3	alpha-Naphthoquinoline	c1cccc2ccc3cccnc3c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4cccnc4c13)O2; C1=CC2C(c3c1ccc1cccnc31)O2; OC1C2C(Nc3c1ccc1ccccc31)O2; Oc1ccnc2c1ccc1C3C(C=Cc21)O3; Oc1ccnc2c1ccc1C=CC3C(c21)O3	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	ClCC1C(Cl)O1	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	ClC1C2C(C3C1C1(Cl)C(Cl)=C(Cl)C3(Cl)C1(Cl)Cl)O2	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
2451-62-9	Tris_(2,3-epoxypropyl)_isocyanurate	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1	in vitro CA positive	in vitro CA positive	O=C1N(CC2CO2)C(=O)N(CC2CO2)C(=O)N1CC1CO1; OCC(O)CN1C(=O)N(CC2CO2)C(=O)N(CC2CO2)C1=O; OCC(O)CN1C(=O)N(CC(O)CO)C(=O)N(CC2CO2)C1=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
67977-01-9	Pyrenoline_4,5-oxide	c1ccc2ccc3c4c2c1C1C(c4cc2cccnc32)O1	in vitro CA positive	in vitro CA positive	OC1C2C(Nc3c1cc1C4C(c5cccc6ccc3c1c56)O4)O2; OC1C2C(Nc3c1cc1C(O)C(O)c4cccc5ccc3c1c45)O2	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	ClCC1(Cl)CO1	Galloway S., et al., Environ .Mol. Mutagen., 10, 1-75, 1987.
85-02-9	Benzo(f)quinoline; 5,6-Benzoquinoline	c1cccc2ccc3c(cccn3)c12	in vitro CA positive	in vitro CA positive	C1=CC2C(c3ccc4c(cccn4)c13)O2; C1=CC2C(c3c1ccc1c3cccn1)O2; OC1C2C(Nc3ccc4ccccc4c13)O2; Oc1ccnc2ccc3C4C(C=Cc3c12)O4; Oc1ccnc2ccc3C=CC4C(c3c12)O4	Matsuoka A., Shudo K., Saito Y., Sofuni T., Ishidate M Jr., Clastogenic potential of heavy oil extracts and some aza-arenes in Chinese hamster cells in culture. Mutat. Res., 1982 Oct-Nov; 102(3):257-283
106-93-4	1,2-Dibromoethane	BrCCBr	in vitro CA positive	in vitro CA positive	BrC1CO1; C1CO1	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	ClCC1(Cl)C(Cl)O1	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
75-56-9	propylene oxide	CC1CO1	in vitro CA positive	in vitro CA positive	CC1CO1	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
106-92-3	Allyl glycidyl ether	C=CCOCC1CO1	in vitro CA positive	in vitro CA positive	C=CCOCC1CO1	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
101-90-6	Diglycidyl resorcinol ether	C(C1CO1)Oc1cccc(OCC2CO2)c1	in vitro CA positive	in vitro CA positive	C(C1CO1)Oc1cccc(OCC2CO2)c1; OCC(O)COc1cccc(OCC2CO2)c1	GULATI,DK, WITT,K, ANDERSON,B, ZEIGER,E AND SHELBY,MD; CHROMOSOME ABERRATION AND SISTER CHROMATID EXCHANGE TESTS IN CHINESE HAMSTER OVARY CELLS IN VITRO. III: RESULTS WITH 27 CHEMICALS; ENVIRON. MOL. MUTAGEN. 13(2):133-193, 1989
106-88-7	1-Butene oxide	CCC1CO1	in vitro CA positive	in vitro CA positive	CCC1CO1	NTP report on the Toxicology and Carcinogenesis studies of 1,2-etoxybutane (CAS 106-88-7) in F344/N rats and B6C3F1 mice, March 1988, NTP TR 329
5694-00-8	glycidamide; oxirane-2-carboxamide	NC(=O)C1CO1	in vitro CA positive	in vitro CA positive	NC(=O)C1CO1	MARTINS,C OLIVEIRA,N NUNO,G PINGARILHO,M GAMBOA DA COSTA,G MARTINS,V MARQUES,M BELAND,F CHURCHWELL,M DOEGRE,D RUEFF,J AND GASPAR,J; CYTOGENETIC DAMAGE INDUCED BY ACRYLAMIDE AND GLYCIDIAMIDE IN MAMMALIAN CELLS: CORRELATION WITH SPECIFIC GLYCIDAMIDE-DNA ADDUCTS; TOXICOLOGICAL SCIENCES 95(2):383-390, 2007
556-52-5	Glycidol	OCC1CO1	in vitro CA positive	in vitro CA positive	OCC1CO1	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
298-81-7	8-methoxypsoralen	COc1c2c(cc3C=CC(=O)Oc13)C=CO2	in vitro CA positive	in vitro CA positive	COc1c2c(cc3C=CC(=O)Oc13)C1C(O2)O1	NATIONAL TOXICOLOGY PROGRAM Technical Report Series NQ. 359 TOXICOLOGY AND CARCINOGENESIS STUDIES OF 8-METHOXYPSORALEN (CAS NO. 298-81-7) IN F344/N RATS (GAVAGE STUDIES) U.S. DEPARTMENT OF HEALTH AND HUMAN SERVICES Public Health Service National Institutes of Health
68-76-8	triaziquone	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	in vitro CA positive	in vitro CA positive	O=C1C=C(N2CC2)C(=O)C(N2CC2)=C1N1CC1	M. Ishidate Jr., et. al. A comparative analysis of data on the clastogenicity of 951 chemical substances tested in mammalian cell cultures. Mutation Research, 195 (1988) 151-213
107-02-8	Acrolein	C=CC=O	in vitro CA positive	in vitro CA positive	O=CC1CO1	Ishidate, M., M. C. Harnois, T. Sofuni, A Comparative Analysis of Data on the Clastogenicity of 951 Chemical Substances Tested in Mammalian Cell Cultures, Mutat. Res. 195 (1988), 151 – 213
106-91-2	Glycidyl methacrylate	CC(=C)C(=O)OCC1CO1	in vitro CA positive	in vitro CA positive	CC(=C)C(=O)OCC1CO1	NIHS Japan