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 TZUAPQRKXXEVQO-UHFFFAOYSA-N
Smiles CC(c1ccc(nc1)C(F)(F)F)S(=O)(=N[N+](=O)[O-])C
InChI
InChI=1S/C9H10F3N3O3S/c1-6(19(2,18)14-15(16)17)7-3-4-8(13-5-7)9(10,11)12/h3-6H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10F3N3O3S
Molecular Weight 297.25
AlogP 4.51
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 96.52
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 100.0 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 1428.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 13.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2288406
PubChem 59218591
SureChEMBL SCHEMBL9612326