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 GLYBJBRBLQVBDK-UHFFFAOYSA-N
Smiles ClC1=C(Nc2ccccc2)C(=O)C(=C(Nc3ccccc3)C1=O)Cl
InChI
InChI=1S/C18H12Cl2N2O2/c19-13-15(21-11-7-3-1-4-8-11)17(23)14(20)16(18(13)24)22-12-9-5-2-6-10-12/h1-10,21-22H

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H12Cl2N2O2
Molecular Weight 359.21
AlogP 3.6
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 4.0
Polar Surface Area 58.2
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 24.0
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 60.0 %
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 40.0 %
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 36.3 mg
Antifungal activity against Aspergillus flavus at 100 ug/ml after 48 hr by paper disk diffusion method Aspergillus flavus 3.0 mm
Antifungal activity against Aspergillus flavus at 50 ug/ml after 48 hr by paper disk diffusion method Aspergillus flavus 3.0 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 10.0 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 None
Antibacterial activity against Bacillus subtilis at 50 ug/ml after 24 hr by agar cup-plate method Bacillus subtilis 3.0 mm

Cross References

Resources Reference
ChEMBL CHEMBL2252837
PubChem 245139