UNII U8J5PLW9MR
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 DTUQWGWMVIHBKE-UHFFFAOYSA-N
Smiles O=CCc1ccccc1
InChI
InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8O
Molecular Weight 120.15
AlogP 1.52
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 9.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against second-stage juveniles of Meloidogyne incognita (root-knot nematode) after 1 day by inverted microscopic analysis Meloidogyne incognita 167.0 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 CHEMBL1233464
FDA SRS U8J5PLW9MR
PDB HY1
PubChem 998
SureChEMBL SCHEMBL18972
ZINC ZINC00895323