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 LXMKZCIQMYBTAO-UHFFFAOYSA-N
Smiles CN(C)C1CS[S+]([O-])C1.OC(=O)C(=O)O
InChI
InChI=1S/C5H11NOS2.C2H2O4/c1-6(2)5-3-8-9(7)4-5;3-1(4)2(5)6/h5H,3-4H2,1-2H3;(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H13NO5S2
Molecular Weight 255.31
AlogP 0.58
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 64.82
Molecular species ACID
Aromatic Rings 0.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Chilo suppressalis (rice stem borer) assessed as mortality compound administered as topical application Chilo suppressalis 5.8 mg.kg-1
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 500 ppm Tetranychus urticae 60.0 %
Insecticidal activity against Chilo suppressalis (rice stem borer) assessed as mortality at 50 ug/g administered as topical application Chilo suppressalis 100.0 %
Insecticidal activity against Spodoptera litura assessed as mortality at 500 ppm Spodoptera litura 30.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 50 ppm Nilaparvata lugens 100.0 %
Insecticidal activity against Culex pipiens molestus assessed as mortality at 5 ppm Culex pipiens molestus 50.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270411
PubChem 76312443