Pérez-Garrido, A.; Helguera, A. M.; López, G. C.; Cordeiro, M. N. D. S.; Escudero, A. G. A topological substructural molecular design approach for predicting mutagenesis end-points of α, β-unsaturated carbonyl compounds. Toxicology 2010, 268, 64–77.

Compound

	ID:	155
	Name:	Isophorone
	Description:
	Labels:
	CAS:	78-59-1
	InChi Code:	InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

Properties

AMES: Ames test mutagenicity class

Value	Source or prediction
non-mutagen	experimental value
non-mutagen	Eq6: Model for α,β-unsaturated carbonyl compounds (Training set)

MCGM: Mammalian cell gene mutation test class

Value	Source or prediction
non-mutagen	experimental value
non-mutagen	Eq5: Model for α,β-unsaturated carbonyl compounds (Test set)