UNII LU162B2N9X
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 IZALUMVGBVKPJD-UHFFFAOYSA-N
Smiles O=Cc1cccc(C=O)c1
InChI
InChI=1S/C8H6O2/c9-5-7-2-1-3-8(4-7)6-10/h1-6H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H6O2
Molecular Weight 134.13
AlogP 1.35
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 34.14
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 0.0 %
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 0.0 %
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 1.0 %
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 15.0 ug.mL-1
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 hr by inverted microscopic analysis Meloidogyne incognita 100.0 mg/L

Cross References

Resources Reference
ChEMBL CHEMBL2289228
FDA SRS LU162B2N9X
PubChem 34777
SureChEMBL SCHEMBL180566
ZINC ZINC00005774