TRIFLOXYSTROBIN

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Molecule Category Free-form
UNII F625Z36B2D
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 ONCZDRURRATYFI-TVJDWZFNSA-N
Smiles CO\N=C(\C(=O)OC)/c1ccccc1CO\N=C(/C)\c2cccc(c2)C(F)(F)F
InChI
InChI=1S/C20H19F3N2O4/c1-13(14-8-6-9-16(11-14)20(21,22)23)24-29-12-15-7-4-5-10-17(15)18(25-28-3)19(26)27-2/h4-11H,12H2,1-3H3/b24-13+,25-18+

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H19F3N2O4
Molecular Weight 408.37
AlogP 4.05
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 69.48
Heavy Atoms 29.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Blumeria graminis
- - - - 100
Botryotinia fuckeliana
- - - - 100
Colletotrichum lagenaria
- - - - 60
Magnaporthe oryzae
- - - - 100
Passalora fulva
- - - - 23.2-85.1
Pseudoperonospora cubensis
- - - - 50

Cross References

Resources Reference
ChEMBL CHEMBL1897483
FDA SRS F625Z36B2D
PubChem 11664966
SureChEMBL SCHEMBL19148
ZINC ZINC13827862
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