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 OCMLGWLWXWCGFC-UHFFFAOYSA-N
Smiles Cl.CCCCCCCOc1ccc(cc1)C(=N)N
InChI
InChI=1S/C14H22N2O.ClH/c1-2-3-4-5-6-11-17-13-9-7-12(8-10-13)14(15)16;/h7-10H,2-6,11H2,1H3,(H3,15,16);1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H23ClN2O
Molecular Weight 270.8
AlogP 3.57
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 8.0
Polar Surface Area 59.1
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 17.0
Assay Description Organism Bioactivity Reference
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 100 ug/ml by barnyardgrass cup test Echinochloa crus-galli 53.0 %
Herbicidal activity against Echinochloa crus-galli (barnyard grass) assessed as inhibition at 10 ug/ml by barnyardgrass cup test Echinochloa crus-galli 20.1 %
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition at 100 ug/ml by rape toot test Brassica napus 96.3 %
Inhibition of Oryza sativa KARI (rice) Oryza sativa 61000.0 nM
Herbicidal activity against Brassica napus (oilseed rape) assessed as inhibition at 10 ug/ml by rape toot test Brassica napus 30.1 %

Cross References

Resources Reference
ChEMBL CHEMBL2286479
PubChem 12238503
SureChEMBL SCHEMBL9241320