UNII 462J071RD7
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 MEFOUWRMVYJCQC-UHFFFAOYSA-N
Smiles CCS(=O)(=O)c1cccnc1S(=O)(=O)NC(=O)Nc2nc(OC)cc(OC)n2
InChI
InChI=1S/C14H17N5O7S2/c1-4-27(21,22)9-6-5-7-15-12(9)28(23,24)19-14(20)18-13-16-10(25-2)8-11(17-13)26-3/h5-8H,4H2,1-3H3,(H2,16,17,18,19,20)

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H17N5O7S2
Molecular Weight 431.44
AlogP 1.15
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 183.3
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 28.0
Assay Description Organism Bioactivity Reference
Post-emergence herbicidal activity against Elymus repens (couch grass) relative to control Elymus repens 63.0 %
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as increase in maize yield at 15 g a.i./ha in presence of Agral 90 relative to untreated-control Muhlenbergia 11.0 %
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as dry weight at 15 g a.i./ha measured after 56 days in presence of Agral 90 (Rvb = 102 g) Muhlenbergia 72.0 g
Post-emergence herbicidal activity against Muhlenbergia frondosa assessed as number of plants at 15 g a.i./ha measured after 56 days in presence of Agral 90 (Rvb = 41 /m2) Muhlenbergia 44.0 /m2
Post-emergence herbicidal activity against Muhlenbergia frondosa at 15 g a.i./ha measured after 56 days in presence of Agral 90 relative to untreated-control Muhlenbergia 14.0 %
Post-emergence herbicidal activity against Muhlenbergia frondosa at 15 g a.i./ha measured after 28 days in presence of Agral 90 relative to untreated-control Muhlenbergia 32.0 %
Phytotoxicity against Zea mays (maize) crop assessed as crop injury at 15 g a.i./ha measured after 7 days in presence of Agral 90 relative to control Zea mays 1.2 %

Cross References

Resources Reference
ChEMBL CHEMBL1867091
FDA SRS 462J071RD7
PubChem 91779
SureChEMBL SCHEMBL37660
ZINC ZINC01532073