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 XWPLFOWMVZGBOX-UHFFFAOYSA-N
Smiles CC1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C
InChI
InChI=1S/C15H14O3/c1-8-15(2,3)11-12(16)9-6-4-5-7-10(9)13(17)14(11)18-8/h4-8H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H14O3
Molecular Weight 242.27
AlogP 2.45
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 0.0
Polar Surface Area 43.37
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 18.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Drosophila melanogaster larvae fed with compound incorporated diet assessed as mortality at 5 to 100 ug/ml after 72 hr by not choice test (Rvb = 0%) Drosophila melanogaster None

Cross References

Resources Reference
ChEMBL CHEMBL2268881
PubChem 262098
SureChEMBL SCHEMBL940069