Synonyms
UNII YUS1M1Q929
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 FHIVAFMUCKRCQO-UHFFFAOYSA-N
Smiles CCOP(=S)(OCC)Oc1cc(C)nc(n1)C(C)C
InChI
InChI=1S/C12H21N2O3PS/c1-6-15-18(19,16-7-2)17-11-8-10(5)13-12(14-11)9(3)4/h8-9H,6-7H2,1-5H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H21N2O3PS
Molecular Weight 304.35
AlogP 3.14
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 7.0
Polar Surface Area 95.37
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A6 measured per 10'9 nucleotides using HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 1396.0 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 HX-dG internal standard using [32P]labeling based autoradiography relative to untreated control Glycine max 341.0 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 927.0 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 1377.0 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 2483.0 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 46.0 cpm
Genotoxicity in Glycine max (soybean) exposed to compound through spray 4 times over 2 weeks assessed as relative adduct level A6 measured per 10'9 nucleotides using [32P]labeling based autoradiography relative to untreated control Glycine max 27.0
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 7.0
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 18.0
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 27.0
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 49.0
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 1.0
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 1679.0 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 1823.0 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 33.0
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 47.0
Dissociation constant, pKa of the compound at pH 7.3 None 0.0
Apparent hydrophobicity, log D of the compound in Octanol-buffer None 3.3
Apparent permeability of the compound by PAMPA None -5.28
Hydrophobicity, log P of the compound in octanol-water by shaking-flask method None 3.3
Insecticidal activity against Lepidoptera infected rice plant assessed as increase in grain yield at 0.75 kg ai/ha applied as emulsified concentrates through foliar spray on 30 to 50 days post planting (Rvb = 28%) Lepidoptera 42.0 %
Insecticidal activity against Lepidoptera infected rice plant assessed as white earhead damage at 0.75 kg ai/ha applied as emulsified concentrates through foliar spray on 30 to 50 days post planting (Rvb = 12.17%) Lepidoptera 3.19 %
Insecticidal activity against Lepidoptera infected rice plant assessed as dead heart damage at 0.75 kg ai/ha applied as emulsified concentrates through foliar spray on 30 to 50 days post planting (Rvb = 11.87%) Lepidoptera 8.14 %
Ratio of EC50 for Daphnia magna to EC50 for first instar larvae of Cheumatopsyche brevilineata None -0.31
Insecticidal activity against first-instar larvae of Cheumatopsyche brevilineata after 48 hr Cheumatopsyche 0.00177 ug.mL-1
Octanol-water partition coefficient, log KOW of the compound None 3.3
Insecticidal activity against Daphnia magna after 48 hr Daphnia magna 0.00087 ug.mL-1
Ratio of LD50 for Laodelphax striatella Ibaraki (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 3.3
Ratio of LD50 for Laodelphax striatella Kumamoto (small brown planthopper) to LD50 for susceptible Laodelphax striatella Laodelphax striatella 8.7
Insecticidal activity against Laodelphax striatella Ibaraki (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 28.0 mg.kg-1
Insecticidal activity against Laodelphax striatella Kumamoto (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 74.0 mg.kg-1
Insecticidal activity against susceptible Laodelphax striatella (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 8.5 mg.kg-1
Insecticidal activity against Drosophila suzukii assessed as mortality at 1.1 g/ha by direct application at 22 degC measured after 24 hr Drosophila suzukii 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL388560
FDA SRS YUS1M1Q929
PubChem 3017
SureChEMBL SCHEMBL17453
ZINC ZINC00001309