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:1213
Name:(2R)-1,1,1,2-tetrachloro-3-[(2R)-2,3,3,3-tetrachloropropoxy]propane
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: 2.3.3.3.2'.3'.3'.3'-octachlorodipropylether
Labels:
CAS:127-90-2
InChi Code:InChI=1S/C6H6Cl8O/c7-3(5(9,10)11)1-15-2-4(8)6(12,13)14/h3-4H,1-2H2/t3-,4-/m1/s1

Properties

M5.logHLn: Biotransformation half-lives in fish

ValueSource or prediction
1.035825461

experimental value

1.2095

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