FENOBUCARB

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Synonyms
Molecule Category Free-form
UNII 5MS2P7M0CF
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 DIRFUJHNVNOBMY-UHFFFAOYSA-N
Smiles CCC(C)c1ccccc1OC(=O)NC
InChI
InChI=1S/C12H17NO2/c1-4-9(2)10-7-5-6-8-11(10)15-12(14)13-3/h5-9H,4H2,1-3H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H17NO2
Molecular Weight 207.27
AlogP 3.24
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Dissociation constant, pKa of the compound at pH 7.3 None 0.0
Apparent hydrophobicity, log D of the compound in Octanol-buffer None 2.78
Apparent permeability of the compound by PAMPA None -4.91
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 2.78
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata None 0.04
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata after 48 hr Cheumatopsyche 0.00948 ug.mL-1
Octanol-water partition coefficient, log KOW of the compound None 2.79
Insecticidal activity against Daphnia pulex after 48 hr Daphnia pulex 0.0103 ug.mL-1
Ratio of EC50 for fifth-instar larvae of Cheumatopsyche brevilineata K to EC50 for first instar larvae of Cheumatopsyche brevilineata K Cheumatopsyche 36.9
Ratio of EC50 for fifth-instar larvae of Cheumatopsyche brevilineata M to EC50 for first instar larvae of Cheumatopsyche brevilineata M Cheumatopsyche 10.3
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata K after 48 hr Cheumatopsyche 0.00789 ug.mL-1
Insecticidal activity against fifth-instar larvae of Cheumatopsyche brevilineata K after 48 hr Cheumatopsyche 0.291 ug.mL-1
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata M after 48 hr Cheumatopsyche 0.00948 ug.mL-1
Insecticidal activity against fifth-instar larvae of Cheumatopsyche brevilineata M after 48 hr Cheumatopsyche 0.0919 ug.mL-1
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate Laodelphax striatella 0.9
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate Laodelphax striatella 4.8
Ratio of LD50 for Laodelphax striatella Ibaraki (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 1.8
Ratio of LD50 for Laodelphax striatella Kumamoto (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 18.0
Inhibition of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method Laodelphax striatella 26.0 nM
Inhibition of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method Laodelphax striatella 140.0 nM
Inhibition of acetylcholinesterase in susceptible Laodelphax striatella (small brown planthopper) homogenate preincubated for 10 min before substrate addition measured after 10 min by Ellman method Laodelphax striatella 29.0 nM
Insecticidal activity against Laodelphax striatella Ibaraki (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 33.0 mg.kg-1
Insecticidal activity against Laodelphax striatella Kumamoto (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 320.0 mg.kg-1
Insecticidal activity against susceptible Laodelphax striatella (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 18.0 mg.kg-1
Insecticidal activity against Musca domestica (house fly) NAIDM Musca domestica 1.44 ug
Insecticidal activity against drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) assessed as mortality after 2 days by foliar spraying method Nephotettix cincticeps 11.85 mg.kg-1
Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase Bos taurus 12000.0 nM
Inhibition of Musca domestica (house fly) NAIDM head acetylcholinesterase Musca domestica 1400.0 nM
Inhibition of drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) acetylcholinesterase Nephotettix cincticeps 180.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL226650
FDA SRS 5MS2P7M0CF
PubChem 19588
SureChEMBL SCHEMBL73674
CONTENTS