(S)-1-PHENYL-3-(1-PHENYLETHYL)UREA

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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 ABMVKTZVISYDNS-LBPRGKRZSA-N
Smiles C[C@H](NC(=O)Nc1ccccc1)c2ccccc2
InChI
InChI=1S/C15H16N2O/c1-12(13-8-4-2-5-9-13)16-15(18)17-14-10-6-3-7-11-14/h2-12H,1H3,(H2,16,17,18)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H16N2O
Molecular Weight 240.3
AlogP 2.91
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 18.0
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 0.0 %
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 0.0 %
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 0.0 %
Herbicidal activity against Echinochloa oryzicola assessed as phytotoxic activity ratings (0- no effect to 5-complete killing rating scale) at 25 g/a measured after 3 weeks post compound treatment under green house conditions Echinochloa oryzicola 80.0 %
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 63.0
Effect on Oryza sativa (rice) assessed as growth rate at 10 uM relative to control Oryza sativa 90.0 %
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 10 uM (Rbv = 46 to 53%) Oryza sativa 80.0 %
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 58.0
Relieving activity against bensulfuron-methyl induced injury to Oryza sativa (rice) assessed as growth rate at 1 uM (Rbv = 46 to 53%) Oryza sativa 80.0 %
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 30.0
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 67.0 %
Hydrophobicity, log K of the compound None 0.28
Effect on Oryza sativa (rice) assessed as growth rate at 0.1 uM relative to control Oryza sativa 101.0 %

Cross References

Resources Reference
ChEMBL CHEMBL2204207
PubChem 767322
SureChEMBL SCHEMBL9306555
ZINC ZINC00244946
CONTENTS