Synonyms
UNII SKF77S6Y67
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 DUEPRVBVGDRKAG-UHFFFAOYSA-N
Smiles CNC(=O)Oc1cccc2CC(C)(C)Oc12
InChI
InChI=1S/C12H15NO3/c1-12(2)7-8-5-4-6-9(10(8)16-12)15-11(14)13-3/h4-6H,7H2,1-3H3,(H,13,14)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H15NO3
Molecular Weight 221.25
AlogP 2.23
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 47.56
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 16.0
Assay Description Organism Bioactivity Reference
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under dark conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under light conditions measured 5 to 60 min post dose by stereoscopic microscopy Heterodera zeae None
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 60.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 80.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under dark conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 48 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.125% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 40.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.25% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 80.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 0.5% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 1% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 2% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Nematicidal activity against Heterodera zeae infective stage larvae assessed as nematode mortality at 5% under light conditions measured 24 hr post dose by stereoscopic microscopy Heterodera zeae 100.0 %
Solubility in water None 700.0 ug.mL-1
Toxicity in Rattus norvegicus (rat) Rattus norvegicus 8.0 mg.kg-1
Insecticidal activity against Lepidoptera infected rice plant assessed as white earhead damage at 1 kg ai/ha applied as granules on 30 to 50 days post planting (Rvb = 12.17%) Lepidoptera 5.14 %
Insecticidal activity against Lepidoptera infected rice plant assessed as dead heart damage at 1 kg ai/ha applied as granules on 30 to 50 days post planting (Rvb = 11.87%) Lepidoptera 4.15 %
Insecticidal activity against Lepidoptera infected rice plant assessed as increase in grain yield at 1 kg ai/ha applied as granules on 30 to 50 days post planting (Rvb = 28%) Lepidoptera 35.0 %
Nematicidal activity against Rotylenchulus reniformis (reniform nematode) after 72 hr Rotylenchulus reniformis 3.1 ppm
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 39.0
Insecticidal activity against Laodelphax striatella Ibaraki (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 1.7 mg.kg-1
Insecticidal activity against Laodelphax striatella Kumamoto (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 20.0 mg.kg-1
Insecticidal activity against susceptible Laodelphax striatella (small brown planthopper) assessed as mortality compound treated topically on dorsal side Laodelphax striatella 0.51 mg.kg-1

Cross References

Resources Reference
ChEMBL CHEMBL416081
FDA SRS SKF77S6Y67
PubChem 2566
SureChEMBL SCHEMBL21656
ZINC ZINC00056963