10967/198 - QDB Compounds

QsarDB Repository

Toropov, A. A.; Benfenati, E. QSAR models of quail dietary toxicity based on the graph of atomic orbitals. Bioorg. Med. Chem. Lett. 2006, 16, 1941–1943.

Compound

ID:Tr_69
Name:2,6-Dibromo-4-cyanophenyl heptanoate
Description:
Labels:
CAS:56634-95-8
InChi Code:InChI=1S/C14H15Br2NO2/c1-2-3-4-5-6-13(18)19-14-11(15)7-10(9-17)8-12(14)16/h7-8H,2-6H2,1H3

Properties

pLC50: Quail dietary toxicity as log(1/LC50) [-log(mmol/L)]

ValueSource or prediction
-1.0655

experimental value

-0.94711

Eq.3: Model for pesticides (Training set)

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