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 MVLKRVADQLKKGD-UHFFFAOYSA-N
Smiles COc1ccc(NC2=C(Cl)C(=O)C(=C(Cl)C2=O)Nc3ccc(OC)cc3)cc1
InChI
InChI=1S/C20H16Cl2N2O4/c1-27-13-7-3-11(4-8-13)23-17-15(21)20(26)18(16(22)19(17)25)24-12-5-9-14(28-2)10-6-12/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 57.5 %
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 3.8 %
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 1.3 %
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 39.8 mg
Antifungal activity against Aspergillus flavus at 100 ug/ml after 48 hr by paper disk diffusion method Aspergillus flavus 13.0 mm
Antifungal activity against Aspergillus flavus at 50 ug/ml after 48 hr by paper disk diffusion method Aspergillus flavus 10.0 mm
Antifungal activity against Rhizopus oryzae at 100 ug/ml after 48 hr by paper disk diffusion method Rhizopus oryzae 3.0 mm
Antifungal activity against Rhizopus oryzae at 50 ug/ml after 48 hr by paper disk diffusion method Rhizopus oryzae None
Antifungal activity against Aspergillus niger at 100 ug/ml after 48 hr by paper disk diffusion method Aspergillus niger 10.0 mm
Antifungal activity against Aspergillus niger at 50 ug/ml after 48 hr by paper disk diffusion method Aspergillus niger 3.0 mm
Antibacterial activity against Paracoccus denitrificans at 50 ug/ml after 24 hr by agar cup-plate method Paracoccus denitrificans 13.0 mm
Antibacterial activity against Pseudomonas syringae at 50 ug/ml after 24 hr by agar cup-plate method Pseudomonas syringae 10.0 mm
Antibacterial activity against Enterobacter aerogenesat 50 ug/ml after 24 hr by agar cup-plate method Enterobacter aerogenes 3.0 mm
Antibacterial activity against Bacillus subtilis at 50 ug/ml after 24 hr by agar cup-plate method Bacillus subtilis 10.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2252834
PubChem 333929