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 YAWNDDLGXQZPQH-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])C(=O)Oc2ccc(CC3NC(=S)NC3=O)cc2
InChI
InChI=1S/C17H12N4O7S/c22-15-14(18-17(29)19-15)5-9-1-3-13(4-2-9)28-16(23)10-6-11(20(24)25)8-12(7-10)21(26)27/h1-4,6-8,14H,5H2,(H2,18,19,22,29)

Physicochemical Descriptors

Property Name Value
Molecular Formula C17H12N4O7S
Molecular Weight 416.36
AlogP 3.19
Hydrogen Bond Acceptor 8.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 191.16
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 29.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Arabidopsis thaliana assessed as inhibition of seed germination at 200 ug/ml relative to control Arabidopsis thaliana 5.0 %
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibition of root growth at 200 ug/ml relative to control Triticum aestivum 18.8 %
Herbicidal activity against Triticum aestivum (wheat) assessed as inhibition of height growth at 200 ug/ml relative to control Triticum aestivum 86.2 %
Herbicidal activity against Zea mays (maize) assessed as inhibition of root growth at 200 ug/ml relative to control Zea mays 71.0 %
Herbicidal activity against Zea mays (maize) assessed as inhibition of height growth at 200 ug/ml relative to control Zea mays 27.8 %

Cross References

Resources Reference
ChEMBL CHEMBL2272112
PubChem 76316057