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 OLXYLDUSSBULGU-UHFFFAOYSA-N
Smiles COC(=O)c1ccncc1
InChI
InChI=1S/C7H7NO2/c1-10-7(9)6-2-4-8-5-3-6/h2-5H,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C7H7NO2
Molecular Weight 137.14
AlogP 0.53
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 2.0
Polar Surface Area 39.19
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Frankliniella occidentalis (western flower thrips) assessed as trapping of thrips using compound treated yellow sticky traps relative to untreated control under commercial greenhouse Frankliniella occidentalis 14.0
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 1.0 10'-6microL
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 18.9
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 5.1
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 44.1

Cross References

Resources Reference
ChEMBL CHEMBL2251612
PubChem 227085
SureChEMBL SCHEMBL180574