Synonyms
UNII 7CP821WF2W
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 PKZJLOCLABXVMC-UHFFFAOYSA-N
Smiles COc1ccccc1C=O
InChI
InChI=1S/C8H8O2/c1-10-8-5-3-2-4-7(8)6-9/h2-6H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O2
Molecular Weight 136.15
AlogP 1.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 26.3
Molecular species None
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 77.0 %
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 74.0 %
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 CHEMBL396295
FDA SRS 7CP821WF2W
PubChem 8658
SureChEMBL SCHEMBL66490
ZINC ZINC01090557