UNII QUI1AZ37K6
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 YLFSVIMMRPNPFK-WEQBUNFVSA-N
Smiles CC1(C)[C@@H](\C=C/C(=O)OC(C(F)(F)F)C(F)(F)F)[C@H]1C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2
InChI
InChI=1S/C26H21F6NO5/c1-24(2)18(11-12-20(34)38-23(25(27,28)29)26(30,31)32)21(24)22(35)37-19(14-33)15-7-6-10-17(13-15)36-16-8-4-3-5-9-16/h3-13,18-19,21,23H,1-2H3/b12-11-/t18-,19+,21-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C26H21F6NO5
Molecular Weight 541.44
AlogP 6.38
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 12.0
Polar Surface Area 85.62
Molecular species None
Aromatic Rings 2.0
Heavy Atoms 38.0
Assay Description Organism Bioactivity Reference
Resistance ratio, LC50 for Frankliniella occidentalis MLFOM (western flower thrips) to LC50 for Frankliniella occidentalis ACR Frankliniella occidentalis 1430.0
Insecticidal activity against Frankliniella occidentalis ACR (western flower thrips) Frankliniella occidentalis 12870.0 mgAi/L
Insecticidal activity against Frankliniella occidentalis MLFOM (western flower thrips) Frankliniella occidentalis 9.0 mgAi/L

Cross References

Resources Reference
ChEMBL CHEMBL2287507
FDA SRS QUI1AZ37K6
PubChem 6436606
SureChEMBL SCHEMBL63236