Synonyms
UNII R890C8J3N1
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 CVXBEEMKQHEXEN-UHFFFAOYSA-N
Smiles CNC(=O)Oc1cccc2ccccc12
InChI
InChI=1S/C12H11NO2/c1-13-12(14)15-11-8-4-6-9-5-2-3-7-10(9)11/h2-8H,1H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H11NO2
Molecular Weight 201.22
AlogP 2.5
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 38.33
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Risk quotient, recommended field rate (g/ha) to LC50 for Trichogramma nubilale (mg/L) Trichogramma nubilale 1433.0
Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 5.71 mgAi/L Contact toxicity against Trichogramma nubilale assessed as mortality after 24 hr by modified slight dry film method Trichogramma nubilale 0.89 mgAi/L
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A5 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 2767.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A4 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 773.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A3 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 809.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A2 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 571.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A1 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 569.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A5 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 54.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A4 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 15.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A3 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 16.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A2 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 11.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A1 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 11.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as HNE-dG adducts using [32P]labeling based autoradiography (Rvb = 34 cpm) Glycine max 2956.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as HX-dG adducts using [32P]labeling based autoradiography Glycine max 6310.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as HNE-dG adducts measured per 10'9 nucleotides using [32P]labeling based autoradiography (Rvb = 2 no unit) Glycine max 58.0
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as HX-dG adducts measured per 10'9 nucleotides using [32P]labeling based autoradiography Glycine max 164.0
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata None -0.58
Octanol-water partition coefficient, log KOW of the compound None 1.85
Selectivity ratio of LC50 for Diaphorina citri to LC50 for Diaphorina citri infected with Candidatus Liberibacter asiaticus Diaphorina citri 1.2
Insecticidal activity against Diaphorina citri assessed as mortality after 48 hr Diaphorina citri 13.55 mgAi/L
Insecticidal activity against Diaphorina citri infected with Candidatus Liberibacter asiaticus assessed as mortality after 48 hr Diaphorina citri 10.72 mgAi/L
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Ibaraki (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate Laodelphax striatella 1.0
Ratio of I50 of acetylcholinesterase in Laodelphax striatella Kumamoto (small brown planthopper) homogenate to I50 for acetylcholinesterase in susceptible Laodelphax striatella homogenate Laodelphax striatella 6.5
Ratio of LD50 for Laodelphax striatella Ibaraki (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 0.93
Ratio of LD50 for Laodelphax striatella Kumamoto (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 30.0
Insecticidal activity against Laodelphax striatella Ibaraki (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 14.0 mg.kg-1
Insecticidal activity against Laodelphax striatella Kumamoto (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 450.0 mg.kg-1
Insecticidal activity against susceptible Laodelphax striatella (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 15.0 mg.kg-1
Insecticidal activity against Musca domestica (house fly) NAIDM Musca domestica 100.0 ug
Insecticidal activity against drug-susceptible Nephotettix cincticeps Ageo (green rice leafhopper) assessed as mortality after 2 days by foliar spraying method Nephotettix cincticeps 1.25 mg.kg-1
Inhibition of Bos taurus (bovine) erythrocytes acetylcholinesterase Bos taurus 6100.0 nM
Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 766.1 ug.mL-1
Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 682.2 ug.mL-1
Insecticidal activity against adult male Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 22.9 ug.mL-1
Insecticidal activity against adult female Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 17.6 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically to ventral surface of insect mesothorax after 24 hr Dendroctonus ponderosae 628.7 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality applied topically on the ventral surface of insect mesothorax after 12 hr Dendroctonus ponderosae 2529.1 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 24 hr by filter paper assay Dendroctonus ponderosae 19.1 ug.mL-1
Insecticidal activity against adult Dendroctonus ponderosae assessed as mortality after 12 hr by filter paper assay Dendroctonus ponderosae 132.9 ug.mL-1
Insecticidal activity against Drosophila suzukii assessed as male mortality at 3.31 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii None
Insecticidal activity against Drosophila suzukii assessed as male mortality at 41 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii None
Insecticidal activity against Drosophila suzukii assessed as male mortality at 112.3 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii None
Insecticidal activity against Drosophila suzukii assessed as male mortality at 2.3 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii None
Insecticidal activity against Drosophila suzukii assessed as mortality at 2.3 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL46917
FDA SRS R890C8J3N1
PubChem 6129
SureChEMBL SCHEMBL26737
ZINC ZINC00001090