POTASSIUM METHYL 1-(2-(2,4-DICHLOROPHENOXY)ACETOXY)BUTYLPHOSPHONATE

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Molecule Category Salt-form
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 CLYGXNOGHCWSHC-UHFFFAOYSA-M
Smiles [K+].CCCC(OC(=O)COc1ccc(Cl)cc1Cl)P(=O)([O-])OC
InChI
InChI=1S/C13H17Cl2O6P.K/c1-3-4-13(22(17,18)19-2)21-12(16)8-20-11-6-5-9(14)7-10(11)15;/h5-7,13H,3-4,8H2,1-2H3,(H,17,18);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16Cl2KO6P
Molecular Weight 409.24
AlogP 3.39
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 9.0
Polar Surface Area 91.86
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 22.0

Cross References

Resources Reference
ChEMBL CHEMBL2271093
PubChem 23706227
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