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 BHKSMXCCTNJRDN-CMDGGOBGSA-N
Smiles CCCNC(=O)\C=C\c1ccccc1
InChI
InChI=1S/C12H15NO/c1-2-10-13-12(14)9-8-11-6-4-3-5-7-11/h3-9H,2,10H2,1H3,(H,13,14)/b9-8+

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NO
Molecular Weight 189.25
AlogP 2.38
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 29.1
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 14.0
Assay Description Organism Bioactivity Reference
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of hypocotyl at 100 ppm treated to seeds after 3 days Brassica rapa subsp. chinensis 15.0 %
Phytotoxicity against Brassica rapa subsp. chinensis assessed as growth inhibition of radicle at 100 ppm treated to seeds after 3 days Brassica rapa subsp. chinensis 63.0 %
Fungitoxic activity against Pythium sp. assessed as mycelial growth inhibition at 10 ppm after 4 to 5 days by agar dilution method Pythium 17.0 %
Fungitoxic activity against Pythium sp. assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method Pythium 54.0 %
Fungitoxic activity against Athelia rolfsii assessed as mycelial growth inhibition at 100 ppm after 4 to 5 days by agar dilution method Athelia rolfsii 89.0 %
Fungitoxic activity against Athelia rolfsii assessed as mycelial growth inhibition at 10 ppm after 4 to 5 days by agar dilution method Athelia rolfsii 26.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2285916