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 GBIHOLCMZGAKNG-UHFFFAOYSA-N
Smiles CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c3ccc(OC(F)F)cc3
InChI
InChI=1S/C26H23F2NO4/c1-17(2)24(18-11-13-21(14-12-18)32-26(27)28)25(30)33-23(16-29)19-7-6-10-22(15-19)31-20-8-4-3-5-9-20/h3-15,17,23-24,26H,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H23F2NO4
Molecular Weight 451.46
AlogP 6.71
Hydrogen Bond Acceptor 5.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 10.0
Polar Surface Area 68.55
Molecular species None
Aromatic Rings 3.0
Heavy Atoms 33.0
Assay Description Organism Bioactivity Reference
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with chinese cabbage leaf assessed as mortality at 15.6 ppm applied through spraying measured after 48 hr Myzus persicae 3.0 %
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with Chinese cabbage leaf assessed as mortality at 62.5 ppm applied through spraying measured after 48 hr Myzus persicae 3.0 %
Insecticidal activity against Myzus persicae (green peach aphid) nymphs fed with Chinese cabbage leaf assessed as mortality at 250 ppm applied through spraying measured after 48 hr Myzus persicae 3.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2289397
PubChem 50980
SureChEMBL SCHEMBL682196