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 IGRLNCOFYMWKBU-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccnc(Cl)c1
InChI
InChI=1S/C8H8ClNO2/c1-2-12-8(11)6-3-4-10-7(9)5-6/h3-5H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H8ClNO2
Molecular Weight 185.61
AlogP 1.76
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 3.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Frankliniella occidentalis (western flower thrips) assessed as induction of thrips to walk up odor-laden arm of Y-tube olfactometer by Y-tube olfactometer bioassay Frankliniella occidentalis None
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 1.7
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 19.3
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 15.1

Cross References

Resources Reference
ChEMBL CHEMBL2251616
PubChem 2762942
SureChEMBL SCHEMBL1425666
ZINC ZINC02599083