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:150
Name:2-methyl-4,6-dinitrophenol
Description:Molfile has been corrected for the nitro group(s).
Labels:Training
CAS:534-52-1
InChi Code:InChI=1S/C7H6N2O5/c1-4-2-5(8(11)12)3-6(7(4)10)9(13)14/h2-3,10H,1H3

Properties

PBT_Index: PBT Index i

ValueSource or prediction
0.18

experimental value

-0.292

Eq1: Full model (Training set)

-0.373

Eq2: Split model (Training set)

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