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:1130
Name:(1S,4R)-2,2-dimethyl-3-methylidenebicyclo[2.2.1]heptane
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Bicyclo[2.2.1]heptane. 2.2-dimethyl-3-methylene-
Labels:
CAS:79-92-5
InChi Code:InChI=1S/C10H16/c1-7-8-4-5-9(6-8)10(7,2)3/h8-9H,1,4-6H2,2-3H3/t8-,9+/m1/s1

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
0.955825461

experimental value

0.0928

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