UNII 981I0C1E5W
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 VAMXMNNIEUEQDV-UHFFFAOYSA-N
Smiles COC(=O)c1ccccc1N
InChI
InChI=1S/C8H9NO2/c1-11-8(10)6-4-2-3-5-7(6)9/h2-5H,9H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H9NO2
Molecular Weight 151.16
AlogP 0.94
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 52.32
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 11.0
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 3.5
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 22.1
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 28.3
Toxicity in po dosed Rattus norvegicus (rat) Rattus norvegicus 7.98
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 1.08
Antifungal activity against Aspergillus niger after 7 days by serial dilution technique Aspergillus niger 1.08
Antibacterial activity against Escherichia coli after 24 hr by serial dilution technique Escherichia coli 1.69
Antibacterial activity against Bacillus subtilis after 24 hr by serial dilution technique Bacillus subtilis 1.99
Antibacterial activity against Staphylococcus aureus after 24 hr by serial dilution technique Staphylococcus aureus 1.08
Phytotoxicity against Zea mays (maize) seeds assessed as germination rate at 25 degC after 5-6 days by standard vigour method Zea mays None
Phytotoxicity against Zea mays (maize) seeds assessed as germination rate at 10 degC after 7 days by standard vigour method Zea mays None
Bird repellent activity against Columba livia f. domestica assessed as decrease in damage of maize seedlings grown from compound-treated seeds at 0.085 ml/kg measured in the field at 2 to 16 days after germination during field trials Columba livia None
Bird repellent activity against Columba livia f. domestica assessed as decrease in damage of maize seedlings grown from compound-treated seeds at 0.085 ml/kg measured after 3 days exposure during aviary trials Columba livia None
Bird repellent activity against Columba livia f. domestica fed with compound treated maize seeds assessed as feeding deterrence activity at 0.085 ml/kg measured for 4 days by aviary food choice trials Columba livia None

Cross References

Resources Reference
ChEMBL CHEMBL1493986
FDA SRS 981I0C1E5W
PubChem 8635
SureChEMBL SCHEMBL57713
ZINC ZINC00157525