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 KKRFHXQTTIRHHJ-UHFFFAOYSA-N
Smiles CC(C)NC(=O)SCC(CSC(=O)NC(C)C)CN(C)C.OC(=O)C(=O)O
InChI
InChI=1S/C14H29N3O2S2.C2H2O4/c1-10(2)15-13(18)20-8-12(7-17(5)6)9-21-14(19)16-11(3)4;3-1(4)2(5)6/h10-12H,7-9H2,1-6H3,(H,15,18)(H,16,19);(H,3,4)(H,5,6)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H31N3O6S2
Molecular Weight 425.56
AlogP 2.62
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 10.0
Polar Surface Area 112.04
Molecular species BASE
Aromatic Rings 0.0
Heavy Atoms 21.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Chilo suppressalis (rice stem borer) assessed as mortality compound administered as topical application Chilo suppressalis 30.5 mg.kg-1
Acaricidal activity against Tetranychus urticae (two-spotted spider mite) assessed as mortality at 500 ppm Tetranychus urticae 90.0 %
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 0.0 %
Insecticidal activity against Nilaparvata lugens (brown planthopper) assessed as mortality at 50 ppm Nilaparvata lugens 0.0 %
Insecticidal activity against Culex pipiens molestus assessed as mortality at 5 ppm Culex pipiens molestus 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2270424
PubChem 76334117