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 UMJGTNDAQFHGMI-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3cccc(c3)[N+](=O)[O-])c1
InChI
InChI=1S/C18H10Cl2N4O6/c19-13-15(21-9-3-1-5-11(7-9)23(27)28)17(25)14(20)16(18(13)26)22-10-4-2-6-12(8-10)24(29)30/h1-8,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H10Cl2N4O6
Molecular Weight 449.2
AlogP 3.39
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 6.0
Polar Surface Area 149.83
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 30.0
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 90.0 %
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 75.0 %
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 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 18.3 mg

Cross References

Resources Reference
ChEMBL CHEMBL2252832
PubChem 4105958