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 XSTCLZHMZASDDK-UHFFFAOYSA-N
Smiles CCc1ccc(O)c(C=O)c1
InChI
InChI=1S/C9H10O2/c1-2-7-3-4-9(11)8(5-7)6-10/h3-6,11H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H10O2
Molecular Weight 150.17
AlogP 2.29
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 11.0
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 53.0 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 CHEMBL2289229
PubChem 6429811
SureChEMBL SCHEMBL305074
ZINC ZINC04290796