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 GXUWDORJDTWORO-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccccc1c2ccsc2
InChI
InChI=1S/C10H7NO2S/c12-11(13)10-4-2-1-3-9(10)8-5-6-14-7-8/h1-7H

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H7NO2S
Molecular Weight 205.23
AlogP 2.9
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 74.06
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Fungicidal activity against Mycosphaerella arachidis assessed as mycelium growth inhibition at 10 ug/mL by mycelium growth rate method Mycosphaerella arachidis 0.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as mycelium growth inhibition at 20 ug/mL by mycelium growth rate method Mycosphaerella arachidis 0.0 %
Fungicidal activity against Mycosphaerella arachidis assessed as mycelium growth inhibition at 50 ug/mL by mycelium growth rate method Mycosphaerella arachidis 18.0 %
Fungicidal activity against Fusarium oxysporum assessed as mycelium growth inhibition at 10 ug/mL by mycelium growth rate method Fusarium oxysporum 12.0 %
Fungicidal activity against Fusarium oxysporum assessed as mycelium growth inhibition at 20 ug/mL by mycelium growth rate method Fusarium oxysporum 31.0 %
Fungicidal activity against Fusarium oxysporum assessed as mycelium growth inhibition at 50 ug/mL by mycelium growth rate method Fusarium oxysporum 68.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as mycelium growth inhibition at 10 ug/mL by mycelium growth rate method Botryosphaeria berengeriana 20.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as mycelium growth inhibition at 20 ug/mL by mycelium growth rate method Botryosphaeria berengeriana 68.0 %
Fungicidal activity against Fusarium graminearum assessed as mycelium growth inhibition at 10 ug/mL by mycelium growth rate method Fusarium graminearum 13.0 %
Fungicidal activity against Botryosphaeria berengeriana assessed as mycelium growth inhibition at 50 ug/mL by mycelium growth rate method Botryosphaeria berengeriana 88.0 %
Fungicidal activity against Fusarium graminearum assessed as mycelium growth inhibition at 50 ug/mL by mycelium growth rate method Fusarium graminearum 65.0 %
Fungicidal activity against Fusarium graminearum assessed as mycelium growth inhibition at 20 ug/mL by mycelium growth rate method Fusarium graminearum 43.0 %
Fungicidal activity against Alternaria solani assessed as mycelium growth inhibition at 10 ug/mL by mycelium growth rate method Alternaria solani 0.0 %
Fungicidal activity against Alternaria solani assessed as mycelium growth inhibition at 20 ug/mL by mycelium growth rate method Alternaria solani 30.0 %
Fungicidal activity against Alternaria solani assessed as mycelium growth inhibition at 50 ug/mL by mycelium growth rate method Alternaria solani 75.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2230020
PubChem 11367733
SureChEMBL SCHEMBL12444279