10967/142 - QDB Compounds

QsarDB Repository

Franke, R.; Gruska, A.; Giuliani, A.; Benigni, R. Prediction of rodent carcinogenicity of aromatic amines: a quantitative structure-activity relationships model. Carcinogenesis 2001, 22, 1561–1571.

Compound

ID:30
Name:4-Chloro-o-phenylenediamine
Description:
Labels:
CAS:95-83-0
InChi Code:InChI=1S/C6H7ClN2/c7-4-1-2-5(8)6(9)3-4/h1-3H,8-9H2

Properties

Carcinogenicity: Class: C - Carcinogenic, nC -non-Carcinogenic

ValueSource or prediction
C

experimental value

nC

Eq.5: Carcinogenic class of aromatic amines (Training set.)

Potency: Carcinogenic potency as log(MW/TD50) [log((mol/kg)/TD50)]

ValueSource or prediction
28.307538

experimental value

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