CAS	Chemical Name	SMILES	#Obs_CA_with_S9	#in vitro predicted CA with S9	Metabo Smiles	Reference 
680-31-9	Hempa	CN(C)P(=O)(N(C)C)N(C)C	in vitro CA positive	in vitro CA positive	CN(C)P(=O)(N(C)C)N(C)CO; CN(C)P(=O)(NCO)N(C)C; CNP(=O)(N(C)C)N(C)CO	Danish EPA Inventory, Sofuni, T., Ed. (1998). Data Book of Chromosomal Aberration Test In Vitro, Revised Edition. Life-Science Information Center; Tokyo, Japan