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 RQNVIKXOOKXAJQ-UHFFFAOYSA-N
Smiles Oc1ccc(O)c2C(=O)C=CC(=O)c12
InChI
InChI=1S/C10H6O4/c11-5-1-2-6(12)10-8(14)4-3-7(13)9(5)10/h1-4,11-12H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H6O4
Molecular Weight 190.15
AlogP 1.27
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 74.6
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Bactericidal activity against Erwinia amylovora 295/93 assessed as growth inhibition in King's B full medium measured at pH 7.2 after overnight incubation by suspension culture assay Erwinia amylovora 10000.0 nM
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 20.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as concentrations causing 50% feeding deterrence by feeding deterrent bioassay Trichoplusia ni 10.1 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 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL274056
PubChem 10141
SureChEMBL SCHEMBL149279
ZINC ZINC00901191