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 RJJNWBGRXPAANG-UHFFFAOYSA-N
Smiles COc1cccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3cccc(OC)c3)c1
InChI
InChI=1S/C20H16Cl2N2O4/c1-27-13-7-3-5-11(9-13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-6-4-8-14(10-12)28-2/h3-10,23-24H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H16Cl2N2O4
Molecular Weight 419.26
AlogP 3.57
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 76.66
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 28.0
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 33.8 %
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 1.3 %
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 = 44 +/- 1.1 mg) Coptotermes formosanus 34.9 mg

Cross References

Resources Reference
ChEMBL CHEMBL2252831
PubChem 4185811