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 NNKVPIKMPCQWCG-UHFFFAOYSA-N
Smiles COP(=O)(N)SC
InChI
InChI=1S/C2H8NO2PS/c1-5-6(3,4)7-2/h1-2H3,(H2,3,4)

Physicochemical Descriptors

Property Name Value
Molecular Formula C2H8NO2PS
Molecular Weight 141.13
AlogP -0.27
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 87.43
Molecular species NEUTRAL
Aromatic Rings 0.0
Heavy Atoms 7.0
Assay Description Organism Bioactivity Reference
Residual toxicity against compound treated rice leaves-fed adult Anagrus nilaparvatae assessed as mortality measured on day 7 post insecticide treatment to plant Anagrus 10.0 %
Acute oral toxicity against female adult Anagrus nilaparvatae in petridish under laboratory conditions assessed as mortality compound treated as emulsible concentrate with acetone and Triton X-100 measured after 8 hr Anagrus 100.0 %
Acute contact toxicity against adult Anagrus nilaparvatae assessed as dead parasitoid wasps compound treated for 1 hr measured after 8 hr wash-out period Anagrus 0.191 mgAi/L

Cross References

Resources Reference
ChEMBL CHEMBL504888
SureChEMBL SCHEMBL23291