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:124
Name:1,2-benzenediol
Description:
Labels:Validation
CAS:120-80-9
InChi Code:InChI=1S/C6H6O2/c7-5-3-1-2-4-6(5)8/h1-4,7-8H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.54

experimental value

-1.08

Eq1: Full model (Training set)

-1.16

Eq2: Split model (Validation set)

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