Synonyms
UNII 840R4IDQ1T
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 QJZUKDFHGGYHMC-UHFFFAOYSA-N
Smiles O=Cc1cccnc1
InChI
InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H5NO
Molecular Weight 107.11
AlogP 0.44
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 29.96
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 8.0
Assay Description Organism Bioactivity Reference
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol at IC50 concentration Oryctolagus cuniculus 5.0 %
Inhibition of xanthine oxidase at IC50 concentration None 17.0 %
Inhibition of xanthine oxidase None 1000000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 600000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 28000.0 nM
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 day Meloidogyne incognita 10.0 ug.mL-1
Nematicidal activity against Meloidogyne incognita (root-knot nematode) juveniles J2 assessed as paralysis after 1 hr Meloidogyne incognita 250.0 ug.mL-1

Cross References

Resources Reference
ChEMBL CHEMBL268493
FDA SRS 840R4IDQ1T
PubChem 10371
SureChEMBL SCHEMBL55950
ZINC ZINC00158588