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 WLWIMKWZMGJRBS-UHFFFAOYSA-N
Smiles CCCCCC1=CC(=O)C=C(OC)C1=O
InChI
InChI=1S/C12H16O3/c1-3-4-5-6-9-7-10(13)8-11(15-2)12(9)14/h7-8H,3-6H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H16O3
Molecular Weight 208.25
AlogP 2.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 5.0
Polar Surface Area 43.37
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 1.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 10.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 8.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 40.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 17 days post compound exposure Coptotermes formosanus 100.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 5.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 36.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 13 days post compound exposure Coptotermes formosanus 96.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 28.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 21.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 9 days post compound exposure Coptotermes formosanus 80.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 0.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 3.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 21.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 6 days post compound exposure Coptotermes formosanus 56.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 100.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as termite mortality measured 11 days post compound exposure Coptotermes formosanus 91.7 %
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 100.0 %
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 100.0 %
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 87.5 %
Antifeedant activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 44.6 +/- 0.0 mg) Coptotermes formosanus 48.8 mg
Antifeedant activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 44.6 +/- 0.0 mg) Coptotermes formosanus 48.4 mg
Antifeedant activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 44.6 +/- 0.0 mg) Coptotermes formosanus 42.2 mg
Antifeedant activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 44.6 +/- 0.0 mg) Coptotermes formosanus 26.8 mg
Antifeedant activity against Coptotermes formosanus placed on 0.5 % wt/wt compound treated filter paper assessed as filter paper consumption measured 21 days post compound exposure (Rvb = 44.6 +/- 0.0 mg) Coptotermes formosanus 4.9 mg
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 = 15.9 +/- 10.4 mg) Coptotermes formosanus 0.1 mg
Termiticidal activity against Coptotermes formosanus placed on 0.001 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 8.3 %
Termiticidal activity against Coptotermes formosanus placed on 0.01 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 21.7 %
Termiticidal activity against Coptotermes formosanus placed on 0.05 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 25.0 %
Termiticidal activity against Coptotermes formosanus placed on 0.1 % wt/wt compound treated filter paper assessed as termite mortality measured 21 days post compound exposure Coptotermes formosanus 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL451919
PubChem 84800
SureChEMBL SCHEMBL362895