10967/217 - QDB Compounds

QsarDB Repository

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:85
Name:Neopentanediol diacrylate
Description:
Labels:
CAS:2223-82-7
InChi Code:InChI=1S/C11H16O4/c1-5-9(12)14-7-11(3,4)8-15-10(13)6-2/h5-6H,1-2,7-8H2,3-4H3

Properties

AMES: Ames test mutagenicity class

ValueSource or prediction
non-mutagen

experimental value

non-mutagen

Eq6: Model for α,β-unsaturated carbonyl compounds (Training set)