Synonyms
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 ZXQYGBMAQZUVMI-UNOMPAQXSA-N
Smiles CC1(C)C(\C=C(/Cl)\C(F)(F)F)C1C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2
InChI
InChI=1S/C23H19ClF3NO3/c1-22(2)17(12-19(24)23(25,26)27)20(22)21(29)31-18(13-28)14-7-6-10-16(11-14)30-15-8-4-3-5-9-15/h3-12,17-18,20H,1-2H3/b19-12-

Physicochemical Descriptors

Property Name Value
Molecular Formula C23H19ClF3NO3
Molecular Weight 449.85
AlogP 5.79
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 8.0
Polar Surface Area 59.31
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 31.0
Assay Description Organism Bioactivity Reference
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 4.78
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 93.25 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 10.98 mgAi/L
Insecticidal activity against third-instar larvae of synthetic pyrethroid-resistant Plutella xylostella (diamondback moth) in cabbage leaf disk after 4 to 7 days by leaf dipping method Plutella xylostella 869.0 mgAi/L
Insecticidal activity against third-instar larvae of Plutella xylostella (diamondback moth) in cabbage leaf disk after 4 to 7 days by leaf dipping method Plutella xylostella 0.24 mgAi/L

Cross References

Resources Reference
ChEMBL CHEMBL2105498
PubChem 5281873
SureChEMBL SCHEMBL23923