CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference(s) -
100-41-4	Ethyl Benzene	CCc1ccccc1	in vitro CA negative	in vitro CA positive	CCc1ccc(O)c(O)c1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
6165-51-1	"Benzene, 1,4-dimethyl-2-(1-phenylethyl)-"	CC(c1ccccc1)c1cc(C)ccc1C	in vitro CA negative	in vitro CA positive	CC(c1ccccc1)c1cc(C)c(O)c(O)c1C	NIHS Japan
83-32-9	Acenaphthene	C1Cc2cccc3cccc1c23	in vitro CA positive	in vitro CA positive	Oc1cc2CCc3cccc(c1O)c23	NIHS Japan
89-83-8	5-methyl-2-(1-methylethyl)phenol; Thymol	CC(C)c1ccc(C)cc1O	in vitro CA positive	in vitro CA positive	CC(C)c1cc(O)c(C)cc1O; CC(C)c1ccc(C)c(O)c1O; Cc1cc(O)c(C(C)(C)O)cc1O; CC(CO)c1cc(O)c(C)cc1O; CC(C)c1cc(O)c(CO)cc1O	NIHS Japan
92-52-4	Biphenyl	c1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA positive	Oc1ccc(-c2ccccc2)cc1O; Oc1ccc(O)cc1-c1ccccc1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
1570-64-5	4-Chloro-2-methyl-phenol	Cc1cc(Cl)ccc1O	in vitro CA positive	in vitro CA positive	Cc1cc(Cl)c(O)cc1O; Cc1c(O)ccc(Cl)c1O; Cc1cc(Cl)cc(O)c1O; Cc1cc(O)ccc1O	NIHS Japan
90-41-5	2-aminobiphenyl (2-phenylaniline)	Nc1ccccc1-c1ccccc1	in vitro CA negative	in vitro CA positive	Nc1ccccc1-c1ccc(O)c(O)c1; Nc1cc(O)cc(O)c1-c1ccccc1; Nc1ccccc1-c1cc(O)ccc1O; Nc1ccccc1-c1ccc(O)cc1O; Nc1ccccc1-c1c(O)cccc1O	http://dra4.nihs.go.jp/mhlw_data/home/pdf/PDF90-41-5f.pdf 
51630-58-1	Fenvalerate	CC(C)C(c1ccc(Cl)cc1)C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1	in vitro CA positive	in vitro CA positive	CC(C)C(c1cc(O)c(Cl)cc1O)C(O)=O; CC(C)C(c1cc(O)c(Cl)c(O)c1)C(O)=O	"Caballo C., Herrara A., Barrueco C., Santa-Maria A., Sanz F., De La Plena E., Analysis Of Cytogenetic Damage Induced In CHO Cells By The Pyrethroid Insecticide Fenvalerate, Terato. Carcino. Mutagen.,  1992, 12(6), 243-249"
92-88-6	"[1,1'-biphenyl]-4,4'-diol"	Oc1ccc(-c2ccc(O)cc2)cc1	in vitro CA positive	in vitro CA positive	Oc1ccc(-c2ccc(O)c(O)c2)cc1	NIHS Japan
108-39-4	m-Cresol	Cc1cccc(O)c1	in vitro CA positive	in vitro CA positive	Cc1cc(O)ccc1O; Cc1cccc(O)c1O; Cc1ccc(O)c(O)c1	NIHS Japan
108-73-6	"Phloroglucinol; 1,3,5-Benzenetriol"	Oc1cc(O)cc(O)c1	in vitro CA positive	in vitro CA positive	Oc1cc(O)cc(O)c1	NIHS Japan
121-79-9	Propyl Gallate	CCCOC(=O)c1cc(O)c(O)c(O)c1	in vitro CA positive	in vitro CA positive	CCCOC(=O)c1cc(O)c(O)c(O)c1; Oc1cc(C(O)=O)cc(O)c1O	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
149-91-7	Gallic Acid	Oc1cc(C(O)=O)cc(O)c1O	in vitro CA positive	in vitro CA positive	Oc1cc(C(O)=O)cc(O)c1O	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
154-23-4	Catechin	OC1Cc2c(cc(O)cc2O)OC1c1ccc(O)c(O)c1	in vitro CA positive	in vitro CA positive	OC1Cc2c(cc(O)cc2O)OC1c1ccc(O)c(O)c1; OC1Cc2c(cc(O)cc2O)OC1C1=CC(=O)C(=O)C=C1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
396-01-0	Triamterene	Nc1c2c(nc(N)c(-c3ccccc3)n2)nc(N)n1	in vitro CA positive	in vitro CA positive	Nc1c2c(nc(N)c(-c3ccc(O)c(O)c3)n2)nc(N)n1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
477-30-5	Colcemid	CNC1CCc2cc(OC)c(OC)c(OC)c2C2=CC=C(OC)C(=O)C=C12	in vitro CA positive	in vitro CA positive	CNC1CCc2cc(OC)c(O)c(O)c2C2=CC=C(OC)C(=O)C=C12; CNC1CCc2cc(O)c(OC)c(O)c2C2=CC=C(OC)C(=O)C=C12; CNC1CCc2cc(O)c(O)c(OC)c2C2=CC=C(OC)C(=O)C=C12	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
1129-41-5	3-Methylphenyl_N-methylcarbamate	Cc1cccc(OC(=O)NC)c1	in vitro CA positive	in vitro CA positive	Cc1cc(O)ccc1O; Cc1cccc(O)c1O; Cc1ccc(O)c(O)c1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
1401-55-4	Tannic_acid	OC1C(COC(=O)c2cc(O)c(O)c(O)c2)OC(OC(=O)c2cc(O)c(O)c(O)c2)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1	in vitro CA positive	in vitro CA positive	Oc1cc(C(O)=O)cc(O)c1O; OC1C(C=O)OC(O)C(O)C1OC(=O)c1cc(O)c(O)c(O)c1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
2425-10-7	"Phenol, 3,4-dimethyl-, methylcarbamate; Xylylcarb"	Cc1ccc(OC(=O)NC)cc1C	in vitro CA positive	in vitro CA positive	Cc1ccc(O)c(O)c1C; Cc1cc(O)c(O)cc1C	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
58139-33-6	"3,4-Dimethylphenyl-N-nitroso-N-methylcarbamate"	Cc1ccc(OC(=O)N(C)N=O)cc1C	in vitro CA positive	in vitro CA positive	Cc1ccc(O)c(O)c1C; Cc1cc(O)c(O)cc1C	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
58139-35-8	3-Methylphenyl_N-nitroso_N-methylcarbamate	Cc1cccc(OC(=O)N(C)N=O)c1	in vitro CA positive	in vitro CA positive	Cc1cc(O)ccc1O; Cc1cccc(O)c1O; Cc1ccc(O)c(O)c1	"Ishidate Jr., M., and S. Odashima (1977) Mutation Res.,48, 337-354."
60687-93-6	Lacchaic_acid	CC(=O)NCCc1ccc(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1	in vitro CA positive	in vitro CA positive	CC(=O)NCCc1cc(O)c(O)c(-c2c(O)c(O)c3c(c2O)C(=O)c2c(cc(O)c(C(O)=O)c2C(O)=O)C3=O)c1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"
2581-34-2	4-Nitro-3-cresol	Cc1cc(O)ccc1N(=O)=O	in vitro CA positive	in vitro CA positive	Cc1cc(O)c(O)cc1N(=O)=O; Cc1c(N(=O)=O)ccc(O)c1O	NIHS Japan
91-76-9	"1,3,5-triazine-2,4-diamine,_6-phenyl-"	Nc1nc(-c2ccccc2)nc(N)n1	in vitro CA positive	in vitro CA positive	Nc1nc(-c2ccc(O)c(O)c2)nc(N)n1	NIHS Japan
2416-94-6	"2,3,6-trimethylphenol"	Cc1ccc(C)c(C)c1O	in vitro CA positive	in vitro CA positive	Cc1cc(O)c(C)c(C)c1O; Cc1cc(O)c(C)c(CO)c1O; Cc1cc(O)c(CO)c(C)c1O; Cc1c(C)c(O)cc(CO)c1O	NIHS Japan
123-07-9	"Phenol,_4-ethyl-"	CCc1ccc(O)cc1	in vitro CA positive	in vitro CA positive	CCc1ccc(O)c(O)c1	NIHS Japan
95-95-4	"2,4,5-Trichlorophenol"	Oc1cc(Cl)c(Cl)cc1Cl	in vitro CA positive	in vitro CA positive	Oc1cc(Cl)c(O)c(O)c1Cl	"Armstrong MJ, et. al., 2,4,6-Trichlorophenol (TCP) induces chromosome breakage and aneuploidy in vitro, Mutat Res,303(3),1993,101-108"
620-17-7	"Phenol, 3-ethyl-"	CCc1cccc(O)c1	in vitro CA positive	in vitro CA positive	CCc1cc(O)ccc1O; CCc1cccc(O)c1O; CCc1ccc(O)c(O)c1	"SCREENING-LEVEL HAZARD CHARACTERIZATION OF HIGH PRODUCTION VOLUME CHEMICALS, March, 2008, INTERIM "
89-72-5	O-sec-Butylphenol	CCC(C)c1ccccc1O	in vitro CA positive	in vitro CA positive	CCC(C)c1cc(O)ccc1O; CCC(C)c1ccc(O)cc1O; CCC(C)c1cccc(O)c1O; CCC(C)c1cc(O)c(O)cc1O	"M.Matsumoto, et.al, Bull.Natl.Inst. health Sci., 2011,129, 68-75"
120-83-2	"2,4-Dichlorophenol"	Oc1ccc(Cl)cc1Cl	in vitro CA positive	in vitro CA positive	Oc1cc(O)cc(Cl)c1O	"HILLIARD,CA et al ; ENVIRON. MOL. MUTAGEN. 31(4):316-326, 1998"
99-71-8	"Phenol,_4-(1-methylpropyl)-"	CCC(C)c1ccc(O)cc1	in vitro CA positive	in vitro CA positive	CCC(C)c1ccc(O)c(O)c1	"Kusakabe, H., Yamakage, K., Wakuri, S., Sasaki, K., Nakagawa, Y., Watanabe, M., Hayashi, M., Sofuni, T., Ono, H., Tanaka, N., Relevance of chemical structure and cytotoxicity to the induction of chromosome aberrations based on the testing results of 98 high production  volume industrial chemicals. Mutat. Res., 2002, 517(1-2), 187-198."
59-92-7	Levodopa	NC(Cc1ccc(O)c(O)c1)C(O)=O	in vitro CA positive	in vitro CA positive	NC(Cc1ccc(O)c(O)c1)C(O)=O; OC(=O)Cc1ccc(O)c(O)c1	"Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan."
90-43-7	"1,1'-biphenyl-2-ol"	Oc1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA positive	Oc1ccc(O)cc1-c1ccccc1	"Tayama-Nawai, S., Yoshida, S., Nakao, T., Hiraga, K., Induction of chromosome aberrations and sister-chromatid exchanges in CHO-K1 cells by o-phenylphenol. Mutat. Res., 1984, 141(2), 95-99."
117-39-5	Quercetin	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O	in vitro CA positive	in vitro CA positive	Oc1ccc(C2=C(O)C(=O)c3c(cc(O)cc3O)O2)cc1O; Oc1cc(O)cc2c1C(=O)C(O)=C(C1=CC(=O)C(=O)C=C1)O2; OC1=CC(=C2C(=O)C(=O)c3c(cc(O)cc3O)O2)C=CC1=O	"Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan."
132-27-4	O-Phenylphenate Sodium	[Na]{+}.O{-}c1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA positive	Oc1ccc(O)cc1-c1ccccc1	"ortho-PHENYLPHENOL AND ITS SODIUM SALT, IARC MONOGRAPHS VOLUME 73, p.451-480; Tayama, S. & Nakagawa, Y., Mutat. Res., 1991, 259, 1–12"
550-10-7	Hydrocotarnine_hydrochloride	CN1CCc2cc3c(c(OC)c2C1)OCO3	in vitro CA positive	in vitro CA positive	CN1CCc2cc(O)c(O)c(OC)c2C1; CN1CCc2cc(O)c(O)c(O)c2C1; COc1c2CNCCc2cc(O)c1O; CN1CC(O)c2cc(O)c(O)c(OC)c2C1	"Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan."
555-30-6	"2-methyl-3-(3,4-dihydroxyphenyl)-L-alanine"	CC{P+}(N)(Cc1ccc(O)c(O)c1)C(O)=O	in vitro CA positive	in vitro CA positive	CC{P+}(N)(Cc1ccc(O)c(O)c1)C(O)=O; CC(N)Cc1ccc(O)c(O)c1	"Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan."
1079-21-6	"2,5-Dihydroxybiphenyl"	Oc1ccc(O)cc1-c1ccccc1	in vitro CA positive	in vitro CA positive	Oc1ccc(O)cc1-c1ccccc1	"S.Tayama et al., Mutat.Res., 1989, 223(1), 23-33"
33419-42-0	Etoposide	CC1OCC2C(C(O)C(O)C(OC3C4COC(=O)C4C(c4cc(OC)c(O)c(OC)c4)c4cc5c(cc34)OCO5)O2)O1	in vitro CA positive	in vitro CA positive	CC1OCC2C(C(O)C(O)C(OC3C(CO)C(C(O)=O)C(c4cc(OC)c(O)c(O)c4)c4cc5c(cc34)OCO5)O2)O1; CC(O)OC1C(C=O)OC(OC2C(CO)C(C(O)=O)C(c3cc(OC)c(O)c(O)c3)c3cc4c(cc23)OCO4)C(O)C1O	"GUIMARAES,APA DIAS,FL CARDOSO,RS KRONKA,SN AND SAKAMOTO-HOJO,ET; CHROMOSOMAL ABERRATIONS INDUCED BY 5-AZACYTIDINE COMBINED WITH VP-16 (ETOPOSIDE) IN CHO-K1 AND XRS-5 CELL LINES; TERATOG. CARCINOG. MUTAGEN. 23(SUPPL. 1):171-186, 2003"
518-28-5	podophyllotoxin	COc1cc(C2C3C(COC3=O)C(O)c3cc4c(cc23)OCO4)cc(OC)c1OC	in vitro CA positive	in vitro CA positive	COc1cc(C2C3C(COC3=O)C(O)c3cc(O)c(O)cc23)cc(OC)c1OC; COc1cc(C2C(C(O)=O)C(CO)C(O)c3cc(O)c(O)cc23)cc(OC)c1OC; COc1cc(C2C(C(O)=O)C(CO)C(O)c3cc4c(cc23)OCO4)cc(O)c1O; COc1cc(C2C(C(O)=O)C(CO)C(O)c3cc(O)c(O)cc23)cc(OC)c1O; COc1c(O)cc(C2C(C(O)=O)C(CO)C(O)c3cc4c(cc23)OCO4)cc1O; COc1cc(C2C(C(O)=O)C(CO)C(O)c3cc(O)c(O)cc23)cc(O)c1OC	"Mei Chih Lin, Hui Wen Cheng, Yi Chen Tsai, Po Lin Liao, Jaw Jou Kang, and Yu Wen Cheng; Podophyllin, but not the constituents quercetin or kaempferol, induced genotoxicity in vitro and in vivo through ROS production; Drug Chem Toxicol,  January 2009, Vol. 32, No. 1 , Pages 68-76"
87-66-1	"pyrogallol (1,2,3-trihydroxybenzene)"	Oc1cccc(O)c1O	in vitro CA positive	in vitro CA positive	Oc1cccc(O)c1O	"SILVA,MDC GASPAR,J SILVA,ID LEAO,D AND RUEFF,J INDUCTION OF CHROMOSOMAL ABERRATIONS BY PHENOLIC COMPOUNDS: POSSIBLE ROLE OF REACTIVE OXYGEN SPECIES; MUTAT. RES. 540(1):29-42, 2003"
23214-92-8	doxorubicin; adriamycin	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3cccc(OC)c3C2=O)O1	in vitro CA positive	in vitro CA positive	CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)Cc3c2c(O)c2c(c3O)C(=O)c3c(O)ccc(O)c3C2=O)O1; CC1C(O)C(N)CC(OC2CC(O)(C(=O)CO)C(O)c3c2c(O)c2c(c3O)C(=O)c3c(O)ccc(O)c3C2=O)O1	"Dr. William W. Au, Dennis A. Johnston, Cheryl Collie-Bruyere andT. C. Hsu; Short-term cytogenetic assays of nine cancer chemotherapeutic drugs with metabolic activation, Environmental Mutagenesis Volume 2, Issue 4, pages 455–464, 1980"
2185-92-4	2-Biphenylamine hydrochloride	Cl_Nc1ccccc1-c1ccccc1	in vitro CA positive	in vitro CA positive	Nc1ccccc1-c1ccc(O)c(O)c1; Nc1cc(O)cc(O)c1-c1ccccc1; Nc1ccccc1-c1cc(O)ccc1O; Nc1ccccc1-c1ccc(O)cc1O; Nc1ccccc1-c1c(O)cccc1O	"Gulati, D., Witt, K., Anderson, B., Zeiger, E.,and Shelby, M. Chromosome aberration and sister chromatid exchange test in Chinese hamster ovary cells in vitro III: Results with 27 chemicals Environ. Molec. Mutagen. Vol. 13 (1989) 133-193"
912-60-7	Noscapine hydrochloride	CN{+}1(.Cl{-})CCc2cc3c(c(OC)c2C{P+}1C{P-}1c2ccc(OC)c(OC)c2C(=O)O1)OCO3	in vitro CA positive	in vitro CA positive	CN1CCc2cc(O)c(O)c(OC)c2C1C1c2ccc(OC)c(OC)c2C(=O)O1; CN1CCc2cc3c(c(OC)c2C1C1c2ccc(O)c(O)c2C(=O)O1)OCO3; CN1CCc2cc(O)c(O)c(OC)c2C1C1c2ccc(OC)c(O)c2C(=O)O1; CN1CCc2cc(O)c(O)c(OC)c2C1C1c2ccc(O)c(OC)c2C(=O)O1; CN1CCc2cc(O)c(O)c(OC)c2C1C(O)c1ccc(OC)c(OC)c1C(O)=O; COc1ccc2C(C3c4c(CCN3)cc(O)c(O)c4OC)OC(=O)c2c1OC; CN1CC(O)c2cc(O)c(O)c(OC)c2C1C1c2ccc(OC)c(OC)c2C(=O)O1	"Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan"