ISOPROTURON

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Molecule Category Free-form
UNII 66066K098P
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 PUIYMUZLKQOUOZ-UHFFFAOYSA-N
Smiles CC(C)c1ccc(NC(=O)N(C)C)cc1
InChI
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)

Physicochemical Descriptors

Property Name Value
Molecular Formula C12H18N2O
Molecular Weight 206.28
AlogP 2.35
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 2.0
Polar Surface Area 32.34
Molecular species NEUTRAL
Aromatic Rings 1.0
Heavy Atoms 15.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as wheat yield at 1000 g/ha applied at 35 days after sowing through sprayer measured 95 days after sowing (Rvb = 3.05 t/ha) Phalaris minor 3.61 tons/ha
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as weed dry weight at 1000 g/ha applied at 35 days after sowing through sprayer measured 95 days after sowing (Rvb = 213.0 g/m2) Phalaris minor 179.2 g/m2
Post-emergence herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as reduction in weed dry weight at 1000 g/ha applied on 1 after sowing through sprayer measured 120 days after sowing relative to control Phalaris minor 26.2 %
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as wheat yield at 1000 g/ha applied at 32 to 35 days after sowing through sprayer (Rvb = 3.41 t/ha) Phalaris minor 3.99 tons/ha
Herbicidal activity against Lepidium didymum infested wheat field assessed as weed dry weight at 1000 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2) Lepidium didymum 3.0 g/m2
Herbicidal activity against Melilotus albus infested wheat field assessed as weed dry weight at 1000 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2) Melilotus albus 3.0 g/m2
Herbicidal activity against Medicago polymorpha infested wheat field assessed as weed dry weight at 1000 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2) Medicago polymorpha 3.0 g/m2
Herbicidal activity against isoproturon-resistant Phalaris minor infested wheat field assessed as weed dry weight at 1000 g/ha applied at 32 to 35 days after sowing through sprayer measured 100 days after sowing (Rvb = 313.7 g/m2) Phalaris minor 242.0 g/m2
Reduction in CAT isoforms activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 20 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Reduction in CAT isoforms activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 10 to 20 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Increase in CAT isoforms activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 5 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Increase in POD isoforms 1 to 5 activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 3.5 to 10 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Reduction in SOD activity in shoots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 10 to 20 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Reduction in SOD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 10 to 20 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Increase in SOD activity in shoots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 10 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Increase in SOD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedings grown on soils containing compound at 2 to 10 mg/kg for 10 days by PAGE method assay relative to untreated control Triticum aestivum None
Induction of changes in GST activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 20 mg/kg for 10 days by CDNB dye based assay relative to untreated control Triticum aestivum None
Induction of changes in GST activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 20 mg/kg for 10 days by CDNB dye based assay relative to untreated control Triticum aestivum None
Reduction in POD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 20 mg/kg for 10 days by guaiacol oxidation relative to untreated control Triticum aestivum None
Reduction in POD activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 20 mg/kg for 10 days by guaiacol oxidation relative to untreated control Triticum aestivum None
Increase in POD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 5 to 10 mg/kg for 10 days by guaiacol oxidation relative to untreated control Triticum aestivum None
Increase in POD activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 5 to 10 mg/kg for 10 days by guaiacol oxidation relative to untreated control Triticum aestivum None
Reduction in APX activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 20 mg/kg for 10 days relative to untreated control Triticum aestivum None
Reduction in APX activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 20 mg/kg for 10 days relative to untreated control Triticum aestivum None
Increase in APX activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 5 to 10 mg/kg for 10 days relative to untreated control Triticum aestivum None
Increase in APX activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 5 to 10 mg/kg for 10 days relative to untreated control Triticum aestivum None
Reduction in CAT activity in leaves of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 20 mg/kg for 10 days by H2O2 consumption assay relative to untreated control Triticum aestivum None
Reduction in CAT activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 10 to 20 mg/kg for 10 days by H2O2 consumption assay relative to untreated control Triticum aestivum None
Increase in CAT activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 5 mg/kg for 10 days by H2O2 consumption assay relative to untreated control Triticum aestivum None
Reduction in SOD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 10 to 20 mg/kg for 10 days by NBT dye reduction assay relative to untreated control Triticum aestivum None
Increase in SOD activity in roots of Triticum aestivum cv. Ning 13 (wheat) seedlings grown on soils containing compound at 2 to 10 mg/kg for 10 days by NBT dye reduction assay relative to untreated control Triticum aestivum None
Induction of lipid peroxidation in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as increase in TBARS level in roots grown on soils containing compound at 2 to 20 mg/kg for 10 days relative to untreated control Triticum aestivum None
Induction of lipid peroxidation in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as increase in TBARS level in leaves grown on soils containing compound at 10 mg/kg for 10 days relative to untreated control Triticum aestivum 2.0
Induction of lipid peroxidation in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as increase in TBARS level in leaves grown on soils containing compound for 10 days relative to untreated control Triticum aestivum None
Toxicity in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as reduction in chlorophyll content in leaves grown on soils containing compound at 2 mg/kg for 10 days relative to untreated control Triticum aestivum 11.0 %
Toxicity in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as reduction in shoot elongation grown on soils containing compound at 20 mg/kg for 10 days relative to untreated control Triticum aestivum 32.0 %
Toxicity in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as reduction in root length grown on soils containing compound at 20 mg/kg for 10 days relative to untreated control Triticum aestivum 44.0 %
Toxicity in Triticum aestivum cv. Ning 13 (wheat) seedlings assessed as inhibition of shoot growth measured as dry weight grown on soils containing compound at 2 to 20 mg/kg for 10 days Triticum aestivum None
Solubility in water at 20 degC None 55.0 ug.mL-1
Partition coefficient, logP of the compound at 22 degC None 2.5
Lipophilicity, log P of the compound None 2.87
Herbicidal activity against Vigna radiata var. radiata assessed per 100 m'2 after 10 days by greenhouse pot test Vigna radiata var. radiata 1.92
Inhibition of photosystem II mediated electron transport in Marchantia polymorpha PA cells assessed as fluorescence in chlorophyll after 10 min Marchantia polymorpha 3162.28 nM
Inhibition of photosystem II mediated electron transport in Spinacia oleracea (spinach) thylakoids assessed as reduction of 2,6-dichloropheno indophenol dye Spinacia oleracea 100.0 nM

Cross References

Resources Reference
ChEMBL CHEMBL2251591
FDA SRS 66066K098P
PubChem 36679
SureChEMBL SCHEMBL62200
ZINC ZINC00392884
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