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 IBVQNRSDGMYWNV-UHFFFAOYSA-N
Smiles CC(C)(c1ccc(nc1)C(F)(F)F)S(=O)(=NC#N)C
InChI
InChI=1S/C11H12F3N3OS/c1-10(2,19(3,18)17-7-15)8-4-5-9(16-6-8)11(12,13)14/h4-6H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C11H12F3N3OS
Molecular Weight 291.29
AlogP 2.64
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 74.49
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae 4106A (green peach aphid) fed on compound treated chinese cabbage discs after 72 hr Myzus persicae 0.45 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 76.6 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 1.5 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288407
PubChem 76327436
SureChEMBL SCHEMBL16188779