Synonyms
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 OBGBGHKYJAOXRR-UHFFFAOYSA-N
Smiles COC1=CC(=O)c2ccccc2C1=O
InChI
InChI=1S/C11H8O3/c1-14-10-6-9(12)7-4-2-3-5-8(7)11(10)13/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H8O3
Molecular Weight 188.18
AlogP 1.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 43.37
Molecular species None
Aromatic Rings 1.0
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 8.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as concentrations causing 50% feeding deterrence by feeding deterrent bioassay Trichoplusia ni 2.6 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 96.8 %

Cross References

Resources Reference
ChEMBL CHEMBL106562
PubChem 16871
SureChEMBL SCHEMBL571061
ZINC ZINC02566243