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 YSSGMUPQIDHXBB-UITAMQMPSA-N
Smiles N\C(=C/C(=O)c1ccc(O)cc1)\C(F)(F)F
InChI
InChI=1S/C10H8F3NO2/c11-10(12,13)9(14)5-8(16)6-1-3-7(15)4-2-6/h1-5,15H,14H2/b9-5-

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H8F3NO2
Molecular Weight 231.17
AlogP 1.69
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 63.32
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Solanum lycopersicum (tomato) leaves Solanum lycopersicum None
Phytotoxicity against Medicago sativa (alfalfa) assessed as seed germination Medicago sativa None
Antifungal activity against Botryotinia fuckeliana isolate Bcl16 assessed as radial growth inhibition during advanced test phase at 10 to 50 uM at 22 degC measured after 48 hr Botryotinia fuckeliana None
Antifungal activity against Pythium aphanidermatum assessed as radial growth inhibition at 10 to 100 uM Pythium aphanidermatum None
Antifungal activity against Rhizoctonia solani assessed as radial growth inhibition at 10 to 100 uM Rhizoctonia solani None
Antifungal activity against Alternaria alternata assessed as radial growth inhibition at 100 uM Alternaria alternata 50.0 %
Antifungal activity against Botryotinia fuckeliana isolate Bcl16 assessed as radial growth inhibition at 10 to 100 uM Botryotinia fuckeliana None

Cross References

Resources Reference
ChEMBL CHEMBL2251706
PubChem 44248045
SureChEMBL SCHEMBL3432516