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:27
Name:O-nitrocinnamic acid
Description:
Labels:
CAS:1013-96-3
InChi Code:InChI=1S/C9H7NO4/c11-9(12)6-5-7-3-1-2-4-8(7)10(13)14/h1-6H,(H,11,12)/b6-5+

Properties

AMES: Ames test mutagenicity class

ValueSource or prediction
non-mutagen

experimental value

mutagen

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