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 CRLUYLXYTYZFCW-UHFFFAOYSA-N
Smiles CCOC(=O)c1c(OC)nn(C)c1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
InChI
InChI=1S/C15H20N6O8S/c1-6-29-13(22)10-11(28-5)19-21(2)12(10)30(24,25)20-15(23)18-14-16-8(26-3)7-9(17-14)27-4/h7H,6H2,1-5H3,(H2,16,17,18,20,23)

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H20N6O8S
Molecular Weight 444.42
AlogP 1.39
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 9.0
Polar Surface Area 181.23
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 30.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Oryza sativa (rice) assessed as growth inhibition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Oryza sativa 5.0 %
Herbicidal activity against Rotala indica assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Rotala indica 90.0 %
Herbicidal activity against Monochoria vaginalis assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Monochoria vaginalis 90.0 %
Herbicidal activity against Schoenoplectiella juncoides assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Schoenoplectiella juncoides 70.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as growth inhibition in paddy condition under greenhouse at 5 g/ha measured after 18 days by preemergence activity assay Echinochloa crus-galli 40.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2288995
PubChem 13632989