Synonyms
UNII 3T006GV98U
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 AZQWKYJCGOJGHM-UHFFFAOYSA-N
Smiles O=C1C=CC(=O)C=C1
InChI
InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H4O2
Molecular Weight 108.09
AlogP 0.69
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 34.14
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Bactericidal activity against Erwinia amylovora bv.4 assessed as growth inhibition after 10 min Erwinia amylovora 10000.0 nM
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 100000.0 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 7.0 %
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 17.8 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 1.7 %
Termiticidal activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as termite mortality measured 3 days post compound exposure Coptotermes formosanus 0.0 %
Antifeedant activity against Coptotermes formosanus placed on 1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 85 +/- 15.1 mg) Coptotermes formosanus 80.7 mg

Cross References

Resources Reference
ChEMBL CHEMBL8320
FDA SRS 3T006GV98U
PDB PLQ
PubChem 4650
SureChEMBL SCHEMBL18103
ZINC ZINC00895247