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 BWMXOJJJJGDGHO-UHFFFAOYSA-N
Smiles CCS(=O)(=NC#N)C(C)(C)c1ccc(nc1)C(F)(F)F
InChI
InChI=1S/C12H14F3N3OS/c1-4-20(19,18-8-16)11(2,3)9-5-6-10(17-7-9)12(13,14)15/h5-7H,4H2,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H14F3N3OS
Molecular Weight 305.32
AlogP 2.99
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 74.49
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
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 20.5 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 620.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 12.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288408
PubChem 76334702