10967/215 - QDB Compounds

QsarDB Repository

Pérez-Garrido, A.; González, M. P.; Escudero, A. G. Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. Bioorg. Med. Chem. 2008, 16, 5720–5732.

Compound

ID:12
Name:(R)-1,2-Dichloropropane
Description:
Labels:
CAS:78-87-5
InChi Code:InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3/t3-/m1/s1

Properties

logTA100: Mutagenic potency in strain TA100 [log(reversions/nmol)]

ValueSource or prediction
-2.473

experimental value

-1.548

Eq6: Model for haloacetic acids (Training set)