Synonyms
UNII Z4XE6IBF3V
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 QBPFLULOKWLNNW-UHFFFAOYSA-N
Smiles Oc1cccc2C(=O)c3cccc(O)c3C(=O)c12
InChI
InChI=1S/C14H8O4/c15-9-5-1-3-7-11(9)14(18)12-8(13(7)17)4-2-6-10(12)16/h1-6,15-16H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H8O4
Molecular Weight 240.21
AlogP 2.32
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 0.0
Polar Surface Area 74.59
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 18.0
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 9.2 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 86.2 %

Cross References

Resources Reference
ChEMBL CHEMBL53418
FDA SRS Z4XE6IBF3V
PDB CHZ
PubChem 2950
SureChEMBL SCHEMBL83688
ZINC ZINC03860369