Synonyms
UNII O1738X3Y38
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 RGHHSNMVTDWUBI-UHFFFAOYSA-N
Smiles Oc1ccc(C=O)cc1
InChI
InChI=1S/C7H6O2/c8-5-6-1-3-7(9)4-2-6/h1-5,9H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O2
Molecular Weight 122.12
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 1.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Inhibition of xanthine oxidase None 35000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 570000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 770000.0 nM
Herbicidal activity against Cirsium arvense (Canada thistle) assessed as induction of leaf necrotic lesions measured 24 hr post compound treatment by leaf disk- puncture bioassay Cirsium arvense None
Herbicidal activity against Sonchus arvensis (field sow-thistle) assessed as induction of leaf necrotic lesions measured 24 hr post compound treatment by leaf disk- puncture bioassay Sonchus arvensis None
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 75.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 500.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL14193
FDA SRS O1738X3Y38
PDB HBA
PubChem 126
SureChEMBL SCHEMBL37193
ZINC ZINC00156709