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:22
Name:benzene
Description:
Labels:Training
CAS:71-43-2
InChi Code:InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H

Properties

PBT_Index: PBT Index i

ValueSource or prediction
-0.81

experimental value

-0.14

Eq1: Full model (Training set)

-0.1

Eq2: Split model (Training set)

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