10967/177 - QDB Compounds

QsarDB Repository

Gramatica, P.; Cassani, S.; Chirico, N. QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. J. Comput. Chem. 2014, 35, 1036–1044.

Compound

ID:1111
Name:4-[(2R)-dodecan-2-yl]benzene-1-sulfonic acid
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: C-12-2-LAS
Labels:
CAS:
InChi Code:InChI=1S/C18H30O3S/c1-3-4-5-6-7-8-9-10-11-16(2)17-12-14-18(15-13-17)22(19,20)21/h12-16H,3-11H2,1-2H3,(H,19,20,21)/t16-/m1/s1

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.340825461

experimental value

-0.4481

Tab2.Model_5: Metab. biotransf. fish (Training set)