Synonyms
UNII 17K64GZH20
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 SMQUZDBALVYZAC-UHFFFAOYSA-N
Smiles Oc1ccccc1C=O
InChI
InChI=1S/C7H6O2/c8-5-6-3-1-2-4-7(6)9/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 Agaricus bisporus (mushroom) tyrosinase at IC50 concentration Agaricus bisporus 51.0 %
Inhibition of xanthine oxidase None 340000.0 nM
Inhibition of Oryctolagus cuniculus (rabbit) AOX in liver cytosol Oryctolagus cuniculus 1140000.0 nM
Inhibition of Agaricus bisporus (mushroom) tyrosinase Agaricus bisporus 1000000.0 nM
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 1.9
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 15.7
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 20.7
Insecticidal activity against Mechoris ursulus assessed as mortality at 1 mg/paper at 25 +/- 1 degC measured after 48 hr by filter paper diffusion method Mechoris ursulus 74.4 %
Insecticidal activity against Mechoris ursulus assessed as mortality at 2.5 mg/paper at 25 +/- 1 degC measured after 48 hr by filter paper diffusion method Mechoris ursulus 88.9 %
Insecticidal activity against Mechoris ursulus assessed as mortality at 5 mg/paper at 25 +/- 1 degC measured after 48 hr by filter paper diffusion method Mechoris ursulus 100.0 %
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) assessed as microscopic fracture on cuticle at 100 mg/ml by scanning electron microscopic analysis Meloidogyne incognita None
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 5 mM by HPLC-ESI-MS analysis Meloidogyne javanica 57.0 %
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 15 mM by HPLC-ESI-MS analysis Meloidogyne javanica None
Covalent binding to Meloidogyne javanica (root-knot nematode) collagen 3 assessed as compound-protein adduct formation at 1 mM by HPLC-ESI-MS analysis Meloidogyne javanica 61.0 %
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) assessed as smooth/stretched cuticle at 100 mg/ml by scanning electron microscopic analysis Meloidogyne incognita None
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) assessed as macroscopic fracture on cuticle at 100 mg/ml by scanning electron microscopic analysis Meloidogyne incognita None
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 11.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 25.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL108925
FDA SRS 17K64GZH20
PDB NK
PubChem 6998
SureChEMBL SCHEMBL15395
ZINC ZINC00896073