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 FEXDVTRZRUHVJU-UHFFFAOYSA-N
Smiles CC(c1ccc(Cl)nc1)S(=O)(=NC#N)C
InChI
InChI=1S/C9H10ClN3OS/c1-7(15(2,14)13-6-11)8-3-4-9(10)12-5-8/h3-5,7H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10ClN3OS
Molecular Weight 243.71
AlogP 1.94
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 74.49
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Resistance index, ratio of LC50 for rothamsted-resistant Bemisia tabaci Q-biotype R-CHLORAKA (sweet potato whitefly) to LC50 for Bemisia tabaci SUD-S Bemisia tabaci 2.9
Resistance index, ratio of LC50 for drug resistant Myzus persicae R-4013A (green peach aphid) to LC50 for Myzus persicae S-USIL Myzus persicae 0.2
Insecticidal activity against rothamsted-resistant Bemisia tabaci Q-biotype R-CHLORAKA (sweet potato whitefly) by leaf disk bioassay Bemisia tabaci 13.2 ppm
Insecticidal activity against Bemisia tabaci SUD-S (sweet potato whitefly) by leaf disk bioassay Bemisia tabaci 4.48 ppm
Insecticidal activity against Bemisia tabaci DAS (sweet potato whitefly) lab strain by leaf disk bioassay Bemisia tabaci 0.29 ppm
Insecticidal activity against Latrodectus hesperus DAS lab strain by leaf disk bioassay Latrodectus Hesperus 1.69 ppm
Insecticidal activity against Aphis gossypii (cotton aphid) DAS lab strain by leaf disk bioassay Aphis gossypii 3.0 ppm
Insecticidal activity against drug resistant Myzus persicae R-4013A (green peach aphid) by leaf disk bioassay Myzus persicae 12.5 ppm
Insecticidal activity against Myzus persicae S-USIL (green peach aphid) by leaf disk bioassay Myzus persicae 62.3 ppm
Insecticidal activity against Myzus persicae (green peach aphid) DAS lab strain by leaf disk bioassay Myzus persicae 0.374 ppm
Insecticidal activity against Myzus persicae 4106A (green peach aphid) fed on compound treated chinese cabbage discs after 72 hr Myzus persicae 1.4 ppm
Displacement of [3H]IMD from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 54.0 nM
Displacement of [3H]-methyl-SFX from nAChR in Myzus persicae 4106A (green peach aphid) membrane after 70 min Myzus persicae 0.32 nM

Cross References

Resources Reference
ChEMBL CHEMBL2230077
PubChem 24779784
SureChEMBL SCHEMBL121224