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:14
Name:Acetamide, N-​[4-​(2-​chloroacetyl)​phenyl]​-
Description:Changed name from the original 4-(Chloroacetyl)-acetylanilide to Acetamide, N-​[4-​(2-​chloroacetyl)​phenyl]​-
Labels:
CAS:140-49-8
InChi Code:InChI=1S/C10H10ClNO2/c1-7(13)12-9-4-2-8(3-5-9)10(14)6-11/h2-5H,6H2,1H3,(H,12,13)

Properties

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

ValueSource or prediction
nC

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
28.112443

experimental value

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