10967/181 - QDB Compounds

QsarDB Repository

Gramatica, P.; Chirico, N.; Papa, E.; Cassani, S.; Kovarich, S. QSARINS: A new software for the development, analysis, and validation of QSAR MLR models. Journal of Computational Chemistry 2013, 34, 2121–2132.

Compound

ID:72
Name:1-methyl-4-nitrobenzene
Description:Molfile has been corrected for the nitro group(s).
Labels:Validation
CAS:99-99-0
InChi Code:InChI=1S/C7H7NO2/c1-6-2-4-7(5-3-6)8(9)10/h2-5H,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.5

experimental value

-0.107

Eq1: Full model (Training set)

-0.161

Eq2: Split model (Validation set)

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