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 UZFLPKAIBPNNCA-BQYQJAHWSA-N
Smiles CC(=O)\C=C\C1C(=CCCC1(C)C)C
InChI
InChI=1S/C13H20O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h6-8,12H,5,9H2,1-4H3/b8-7+

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H20O
Molecular Weight 192.3
AlogP 3.16
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 0.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 1.3
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 0.0
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 1.8

Cross References

Resources Reference
ChEMBL CHEMBL472877
PubChem 5282108
SureChEMBL SCHEMBL112670