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 NOYQJVWDVBANHI-UHFFFAOYSA-N
Smiles COC1=C(OC)C(=O)C(=C(C)C1=O)C
InChI
InChI=1S/C10H12O4/c1-5-6(2)8(12)10(14-4)9(13-3)7(5)11/h1-4H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H12O4
Molecular Weight 196.2
AlogP 0.96
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 52.6
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 14.0
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 0.0 %
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 100.0 %
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 = 113.2 +/- 11.9 mg) Coptotermes formosanus 136.2 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 = 113.2 +/- 11.9 mg) Coptotermes formosanus 86.6 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 = 113.2 +/- 11.9 mg) Coptotermes formosanus 48.6 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 = 113.2 +/- 11.9 mg) Coptotermes formosanus 107.7 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 = 113.2 +/- 11.9 mg) Coptotermes formosanus 52.4 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 0.0 %
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 1.7 %
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 5.0 %
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 0.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2252961
PubChem 12299893
SureChEMBL SCHEMBL487583