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 XUIKECLBCZBUCM-UHFFFAOYSA-N
Smiles CCCOc1ccccc1OCCC
InChI
InChI=1S/C12H18O2/c1-3-9-13-11-7-5-6-8-12(11)14-10-4-2/h5-8H,3-4,9-10H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18O2
Molecular Weight 194.27
AlogP 3.54
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 6.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Feeding deterrent activity against freshly molted third-instar larval stage of Trichoplusia ni (cabbage looper), Trichoplusia ni at 50 ug/cm'2 after 3 to 5 hr by leaf disk choice bioassay Trichoplusia ni 26.2 %

Cross References

Resources Reference
ChEMBL CHEMBL2252467
PubChem 221509
SureChEMBL SCHEMBL578657
ZINC ZINC01693322