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 TWLLPUMZVVGILS-UHFFFAOYSA-N
Smiles CCOC(=O)c1ccccc1N
InChI
InChI=1S/C9H11NO2/c1-2-12-9(11)7-5-3-4-6-8(7)10/h3-6H,2,10H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C9H11NO2
Molecular Weight 165.19
AlogP 1.29
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 52.32
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 12.0
Assay Description Organism Bioactivity Reference
Thrips luring activity against female Thrips tabaci (onion thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips tabaci 1.1
Thrips luring activity against male New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 0.6
Thrips luring activity against female New Zealand Thrips obscuratus (flower thrips) assessed as ratio of thrips in baited traps to unbaited traps during field trapping study Thrips obscuratus 1.6
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 8.23
Fungicidal activity against Aspergillus niger after 7 days by serial dilution technique Aspergillus niger None
Fungicidal activity against Candida albicans Candida albicans None
Bactericidal activity against Escherichia coli Escherichia coli None
Bactericidal activity against Bacillus subtilis Bacillus subtilis None
Bactericidal activity against Staphylococcus aureus Staphylococcus aureus None
Antifungal activity against Candida albicans after 2 days by serial dilution technique Candida albicans 1.12
Antifungal activity against Aspergillus niger after 7 days by serial dilution technique Aspergillus niger 1.72
Antibacterial activity against Escherichia coli after 24 hr by serial dilution technique Escherichia coli 1.72
Antibacterial activity against Bacillus subtilis after 24 hr by serial dilution technique Bacillus subtilis 1.91
Antibacterial activity against Staphylococcus aureus after 24 hr by serial dilution technique Staphylococcus aureus 1.12

Cross References

Resources Reference
ChEMBL CHEMBL1332922
PubChem 6877
SureChEMBL SCHEMBL34474
ZINC ZINC03861699