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 ZZTOKPSOZBFISA-UHFFFAOYSA-N
Smiles CCCCCCCCCCCCCCCc1ccc(C=O)c(O)c1
InChI
InChI=1S/C22H36O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-20-16-17-21(19-23)22(24)18-20/h16-19,24H,2-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C22H36O2
Molecular Weight 332.52
AlogP 8.22
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 15.0
Polar Surface Area 37.29
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 24.0
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 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 CHEMBL2289231
PubChem 3270829
SureChEMBL SCHEMBL10803882