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_46
Name:Propargite
Description:
Labels:
CAS:2312-35-8
InChi Code:InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-16-12-10-15(11-13-16)19(2,3)4/h1,10-13,17-18H,6-9,14H2,2-4H3

Properties

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

ValueSource or prediction
-0.9869

experimental value

-1.04891

Eq.3: Model for pesticides (Training set)

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