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 HCGLSNXCQRJVMY-RISCZKNCSA-N
Smiles CC(=C)[C@@H]1CC[C@@]2(C)C=CC(=O)C=C2C1
InChI
InChI=1S/C14H18O/c1-10(2)11-4-6-14(3)7-5-13(15)9-12(14)8-11/h5,7,9,11H,1,4,6,8H2,2-3H3/t11-,14+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H18O
Molecular Weight 202.29
AlogP 3.48
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 17.07
Molecular species None
Aromatic Rings 0.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Insect repellant activity against Coptotermes formosanus assessed as repellency threshold concentration measured up to 24 hr by multiple-step triage method Coptotermes formosanus 25.0 ug/g

Cross References

Resources Reference
ChEMBL CHEMBL2271429
PubChem 15726782