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 UODDNZRPRJHSKI-UHFFFAOYSA-N
Smiles CS(=O)(=NC#N)Cc1cnc(Cl)s1
InChI
InChI=1S/C6H6ClN3OS2/c1-13(11,10-4-8)3-5-2-9-6(7)12-5/h2H,3H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6ClN3OS2
Molecular Weight 235.71
AlogP 1.25
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 102.72
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 13.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae (green peach aphid) in horsebean shoot assessed as mortality at 10 mg/l at 25 +/-1 degC treated for 2 secs measured after 16 hr Myzus persicae 75.0 %
Insecticidal activity against Myzus persicae 4106A (green peach aphid) fed on compound treated chinese cabbage discs after 72 hr Myzus persicae 14.43 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 299.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 5.1 nM

Cross References

Resources Reference
ChEMBL CHEMBL2229003
PubChem 25170479
SureChEMBL SCHEMBL307963