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:2009
Name:1,3-bis(acetyloxy)propan-2-yl acetate
Description:IUPAC names and InChI codes were generated with InstantJChem Original name was: Triacetin
Labels:
CAS:102-76-1
InChi Code:InChI=1S/C9H14O6/c1-6(10)13-4-9(15-8(3)12)5-14-7(2)11/h9H,4-5H2,1-3H3

Properties

M7.pEC50: Daphnia toxicity as log(1/LC50) [-log(mmol/L)]

ValueSource or prediction
-0.24

experimental value

-0.4673

Tab2.Model_7: Esters D. magna EC50 (Training set)