CINMETHYLIN

/static/temp/default.svg Search structure
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 QMTNOLKHSWIQBE-GVYDCBATSA-N
Smiles CC(C)[C@]12CCC(C)(O1)[C@@H](C2)OCc3ccccc3C
InChI
InChI=1S/C18H26O2/c1-13(2)18-10-9-17(4,20-18)16(11-18)19-12-15-8-6-5-7-14(15)3/h5-8,13,16H,9-12H2,1-4H3/t16-,17?,18-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H26O2
Molecular Weight 274.4
AlogP 3.67
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 0.0
Number of Rotational Bond 4.0
Polar Surface Area 18.46
Molecular species None
Aromatic Rings 1.0
Heavy Atoms 20.0
Assay Description Organism Bioactivity Reference
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus 0.4
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus 1.0
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to 1,8-Cineole Raphanus sativus 0.8
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as seed germination at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 85.7 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 62.5 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as root length at 0.1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay relative to control Raphanus sativus 36.5 %
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as shoot growth inhibition at 1 mol/l at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus None
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress seed germination at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 1.0 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress shoot growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.01 mol/L
Pre-emergence herbicidal activity against Raphanus sativus var.Long scarlet (radish) seeds assessed as concentration required to suppress root growth at 25 degC after 72 hr by laboratory-based agar medium bioassay Raphanus sativus 0.0001 mol/L

Cross References

Resources Reference
ChEMBL CHEMBL2229480
PubChem 76318728
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