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 AFHFHXVRHACYSR-UHFFFAOYSA-N
Smiles CCC(=O)c1ccncc1
InChI
InChI=1S/C8H9NO/c1-2-8(10)7-3-5-9-6-4-7/h3-6H,2H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9NO
Molecular Weight 135.16
AlogP 1.09
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 29.96
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0
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 13.5
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 19.4

Cross References

Resources Reference
ChEMBL CHEMBL2251614
PubChem 74343
SureChEMBL SCHEMBL805505