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 KRGINZFLXQKIQZ-UHFFFAOYSA-N
Smiles ClC1=C(N2CCOCC2)C(=O)c3ccccc3C1=O
InChI
InChI=1S/C14H12ClNO3/c15-11-12(16-5-7-19-8-6-16)14(18)10-4-2-1-3-9(10)13(11)17/h1-4H,5-8H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12ClNO3
Molecular Weight 277.7
AlogP 1.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 1.0
Polar Surface Area 46.61
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Toxicity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as mortality at 10 ug/ml for 24 hr by topical application Trichoplusia ni 12.0 %
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as concentrations causing 50% feeding deterrence by feeding deterrent bioassay Trichoplusia ni 9.7 microg/cm2
Antifeedant activity against Trichoplusia ni (cabbage looper) third-instar larvae stage assessed as feeding deterrence index at 50 microg/cm'2 by feeding deterrent bioassay Trichoplusia ni 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL240961
PubChem 236652
SureChEMBL SCHEMBL197256
ZINC ZINC00021268