UNII 8KWJ7WT6Y7
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key WZJYKHNJTSNBHV-UHFFFAOYSA-N
Smiles c1ccc2c(c1)ccc3cccnc23
InChI
InChI=1S/C13H9N/c1-2-6-12-10(4-1)7-8-11-5-3-9-14-13(11)12/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H9N
Molecular Weight 179.22
AlogP 2.92
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 12.89
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Toxicity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as mortality at 10 ug/ml for 24 hr by topical application Trichoplusia ni 10.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as concentrations causing 50% feeding deterrence by feeding deterrent bioassay Trichoplusia ni 16.4 microg/cm2
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as feeding deterrence index at 50 microg/cm'2 by feeding deterrent bioassay Trichoplusia ni 75.7 %

Cross References

Resources Reference
ChEMBL CHEMBL2227835
FDA SRS 8KWJ7WT6Y7
PubChem 9191
SureChEMBL SCHEMBL15106
ZINC ZINC01733810