SODIUM O-METHYL(2,4-DICHLOROPHENOXYACETOXY)(FURAN-2-YL)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 WVXGZFHJBBOPRF-UHFFFAOYSA-M
Smiles [Na+].COP(=O)([O-])C(OC(=O)COc1ccc(Cl)cc1Cl)c2occc2
InChI
InChI=1S/C14H13Cl2O7P.Na/c1-20-24(18,19)14(12-3-2-6-21-12)23-13(17)8-22-11-5-4-9(15)7-10(11)16;/h2-7,14H,8H2,1H3,(H,18,19);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C14H12Cl2NaO7P
Molecular Weight 417.11
AlogP 3.31
Hydrogen Bond Acceptor 6.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 8.0
Polar Surface Area 105.01
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- 39.6 - - -
Cucumis sativus
- 446.68 - - -
Oryza sativa
- 41140 - - -
Pisum sativum
- 6960 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2253413
PubChem 23676463
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