SODIUM METHYL(2-(2,4-DICHLOROPHENOXY)ACETOXY)METHYLPHOSPHONATE

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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 SWJWXKOCBUESGR-UHFFFAOYSA-M
Smiles [Na+].COP(=O)([O-])COC(=O)COc1ccc(Cl)cc1Cl
InChI
InChI=1S/C10H11Cl2O6P.Na/c1-16-19(14,15)6-18-10(13)5-17-9-3-2-7(11)4-8(9)12;/h2-4H,5-6H2,1H3,(H,14,15);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H10Cl2NaO6P
Molecular Weight 351.05
AlogP 2.11
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 91.87
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 19.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Oryza sativa
- 29140 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2271092
PubChem 23664115
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