SODIUM METHYL FURAN-2-CARBONYLPHOSPHONATE

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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 XUJLKPZRLDDTFO-UHFFFAOYSA-M
Smiles [Na+].COP(=O)([O-])C(=O)c1occc1
InChI
InChI=1S/C6H7O5P.Na/c1-10-12(8,9)6(7)5-3-2-4-11-5;/h2-4H,1H3,(H,8,9);/q;+1/p-1

Physicochemical Descriptors

Property Name Value
Molecular Formula C6H6NaO5P
Molecular Weight 212.07
AlogP 0.3
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 3.0
Polar Surface Area 86.54
Molecular species ACID
Aromatic Rings 1.0
Heavy Atoms 12.0

Pharmacology

EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Brassica rapa subsp. oleifera
- 3245000 - - -
Pisum sativum
- 389000 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2289471
PubChem 76320315
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