CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference
118-71-8	Maltol	CC1=C(O)C(=O)C=CO1	in vitro CA positive	in vitro CA positive	CC1C(=O)C(=O)C=CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
499-44-5	Hinokitiol	CC(C)C1=CC(=O)C(O)=CC=C1	in vitro CA positive	in vitro CA positive	CC(C)C1=CC(=O)C(=O)CC=C1; CC(C)(O)C1=CC(=O)C(=O)CC=C1; CC(C)C1=CC(=O)C(=O)C(O)C=C1; CC(C)(O)C1=CC(=O)C(=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
501-30-4	5-hydroxy-2-hydroxymethyl-4-pyrone	OCC1=CC(=O)C(O)=CO1	in vitro CA positive	in vitro CA positive	OCC1=CC(=O)C(=O)CO1; O=CC1=CC(=O)C(=O)CO1; OC(=O)C1=CC(=O)C(=O)CO1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan
17902-23-7	1-(2-Tetrahydrofuryl)-5-fluorouracil	O=C1C(F)=CN(C2CCCO2)C(=O)N1	in vitro CA positive	in vitro CA positive	O=CCCC=O	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan; Yajima N., et al., Mutation Res., 88, 241-254, 1981.
76149-21-8	Diketobutyryl-1-phenyl-2-nitrosohydrazide_hydrate	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O	in vitro CA positive	in vitro CA positive	CC(=O)C(=O)C(=O)N(c1ccccc1)N(C)N=O	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan.
62987-05-7	1,3-Bis(tetrahydro-2-furyl)-5-fluorouracil; FD 1	O=C1C(F)=CN(C2CCCO2)C(=O)N1C1CCCO1	in vitro CA positive	in vitro CA positive	O=CCCC=O	Yajima N., et al., Mutation Res., 88, 241-254, 1981.
63901-83-7	3-(2-Tetrahydrofuryl)-5-fluorouracil; 3-FT	O=C1C(F)=CNC(=O)N1C1CCCO1	in vitro CA positive	in vitro CA positive	O=CCCC=O	Yajima N., et al., Mutation Res., 88, 241-254, 1981.
24382-04-5	malonaldehyde, sodium salt	O=CC{-}(.[Na]{+})C=O	in vitro CA negative	in vitro CA positive	O=CCC=O	Loveday, K.S., Lugo, M.H., Resnick, M.A., Anderson, B.E., Zeiger, E., Chromosome aberration and sister chromatid exchange tests in Chinese hamster ovary cells in vitro: II. Results with 20 chemicals. Environ. Mol. Mutagen., 1989, 13(1), 60-94.
6381-77-7	Sodium erythorbate	OCC{P-}(O)C{P+}1C(O{-}.[Na]{+})=C(O)C(=O)O1	in vitro CA negative	in vitro CA positive	OCC(O)C1C(O)=C(O)C(=O)O1	Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test in vitro, Revised Edition. Life-Science Information Center, Tokyo, Japan