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 QGICJTBKXZPCRA-UHFFFAOYSA-N
Smiles CC1=CC(=O)C(=CC1=O)C(C)(C)C
InChI
InChI=1S/C11H14O2/c1-7-5-10(13)8(6-9(7)12)11(2,3)4/h5-6H,1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H14O2
Molecular Weight 178.23
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 34.14
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
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 26.7 %
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 21.7 %
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 5.0 %
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 68.3 mg

Cross References

Resources Reference
ChEMBL CHEMBL2252967
PubChem 825316
SureChEMBL SCHEMBL2552489
ZINC ZINC00344425