(+)-(R)-1-(1-PHENYLETHYL)-3-M-TOLYLUREA

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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 AUYJIGYLBGXGDY-CYBMUJFWSA-N
Smiles C[C@@H](NC(=O)Nc1cccc(C)c1)c2ccccc2
InChI
InChI=1S/C16H18N2O/c1-12-7-6-10-15(11-12)18-16(19)17-13(2)14-8-4-3-5-9-14/h3-11,13H,1-2H3,(H2,17,18,19)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H18N2O
Molecular Weight 254.33
AlogP 3.39
Hydrogen Bond Acceptor 1.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 41.13
Molecular species NEUTRAL
Aromatic Rings 2.0
Heavy Atoms 19.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Cyperus serotinus assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Cyperus serotinus 80.0 %
Herbicidal activity against Schoenoplectiella juncoides var. Hotarui Ohwi assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Schoenoplectiella juncoides 80.0 %
Herbicidal activity against Cyperus difformis assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Cyperus difformis 80.0 %
Herbicidal activity against Echinochloa oryzicola assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Echinochloa oryzicola 40.0 %
Phytotoxicity against directly seeded Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Oryza sativa 10.0 %
Phytotoxicity against transplanted Oryza sativa (rice) seedlings assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 100 g/a measured after 3 weeks post compound treatment under green house conditions Oryza sativa 0.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 10 uM Oryza sativa 29.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control Oryza sativa 47.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%) Oryza sativa 45.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 1 uM Oryza sativa 22.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%) Oryza sativa 60.0 %
Safener indices, ratio of compound effect of Oryza sativa (rice) growth rate to relieving activity against bensulfuron-methyl induced injury to Oryza sativa growth rate at 0.1 uM Oryza sativa 10.0
Effect on Oryza sativa (rice) assessed as growth rate at 1 uM relative to control Oryza sativa 98.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 0.1 uM (Rbv = 46 to 53%) Oryza sativa 55.0 %
Hydrophobicity, log K of the compound None 0.374
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control Oryza sativa 100.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2272225
PubChem 8062708
ZINC ZINC06730897
CONTENTS