Synonyms
UNII 4PVP2HCH4T
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 IBGBGRVKPALMCQ-UHFFFAOYSA-N
Smiles Oc1ccc(C=O)cc1O
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-4,9-10H

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H6O3
Molecular Weight 138.12
AlogP 1.11
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 1.0
Polar Surface Area 57.53
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
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 89.0 %
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 73.0 %
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 72.0 %
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 1000.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 1000.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL222021
FDA SRS 4PVP2HCH4T
PDB H6N
PubChem 8768
SureChEMBL SCHEMBL36350
ZINC ZINC00013245