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 VNHGETRQQSYUGZ-UHFFFAOYSA-N
Smiles [O-][N+](=O)c1ccccc1Oc2ccccc2
InChI
InChI=1S/C12H9NO3/c14-13(15)11-8-4-5-9-12(11)16-10-6-2-1-3-7-10/h1-9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H9NO3
Molecular Weight 215.2
AlogP 3.28
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 55.05
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Growth inhibition of Bipolaris sorokiniana at 50 ug/ml after 4 days by poisoned food technique Bipolaris sorokiniana 95.0 %
Growth inhibition of Bipolaris sorokiniana at 500 ug/ml after 4 days by poisoned food technique Bipolaris sorokiniana 30.2 %
Antifungal activity against Fusarium graminearum assessed as mycelial growth inhibition at 250 to 500 ug/ml after 4 days by poisoned food technique Fusarium graminearum None
Growth inhibition of Alternaria brassicae at 50 ug/ml after 4 days by poisoned food technique Alternaria brassicae 79.0 %
Growth inhibition of Alternaria brassicae at 500 ug/ml after 4 days by poisoned food technique Alternaria brassicae 87.9 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 50 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. cucumerinum 55.6 %
Growth inhibition of Fusarium oxysporum f. sp. cucumerinum at 500 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. cucumerinum 65.3 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 50 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. vasinfectum 70.1 %
Growth inhibition of Fusarium oxysporum f. sp. vasinfectum at 500 ug/ml after 4 days by poisoned food technique Fusarium oxysporum f. sp. vasinfectum 70.9 %
Growth inhibition of Magnaporthe oryzae at 50 ug/ml after 4 days by poisoned food technique Magnaporthe oryzae 58.0 %
Growth inhibition of Magnaporthe oryzae at 500 ug/ml after 4 days by poisoned food technique Magnaporthe oryzae 92.0 %
Growth inhibition of Alternaria alternata at 50 ug/ml after 4 days by poisoned food technique Alternaria alternata 62.2 %
Growth inhibition of Fusarium graminearum at 500 ug/ml after 4 days by poisoned food technique Fusarium graminearum 94.0 %
Growth inhibition of Alternaria alternata at 500 ug/ml after 4 days by poisoned food technique Alternaria alternata 95.3 %
Growth inhibition of Fusarium graminearum at 50 ug/ml after 4 days by poisoned food technique Fusarium graminearum 64.9 %

Cross References

Resources Reference
ChEMBL CHEMBL2270123
PubChem 16661
SureChEMBL SCHEMBL238962
ZINC ZINC00159534