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:1456
Name:2,2',3,4',5,5',6-heptachloro-1,1'-biphenyl
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.2'.3.4'.5.5'.6-heptachlorobiphenyl (PCB 187)
Labels:
CAS:52663-68-0
InChi Code:InChI=1S/C12H3Cl7/c13-5-2-7(15)6(14)1-4(5)10-11(18)8(16)3-9(17)12(10)19/h1-3H

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
2.450825461

experimental value

2.4882

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

Links to External Resources