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2D Structure
Also known as: Iron(iii) pyrophosphate, soluble, Bcp30644, Ferric pyrophosphate, soluble [nf], Pyrophosphoric acid, iron salt, soluble, H 61, Sodium ferricitropyrophosphate;iron(iii) pyrophosphate, soluble
Molecular Formula
C6H5Fe2NaO14P2
Molecular Weight
497.72  g/mol
InChI Key
LDXGVJUZPGBCLK-UHFFFAOYSA-H

1 2D Structure

2D Structure

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
sodium;[hydroxy(oxido)phosphoryl] phosphate;iron(3+);2-oxidopropane-1,2,3-tricarboxylate
2.1.2 InChI
InChI=1S/C6H7O7.2Fe.Na.H4O7P2/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;;1-8(2,3)7-9(4,5)6/h1-2H2,(H,7,8)(H,9,10)(H,11,12);;;;(H2,1,2,3)(H2,4,5,6)/q-1;2*+3;+1;/p-6
2.1.3 InChI Key
LDXGVJUZPGBCLK-UHFFFAOYSA-H
2.1.4 Canonical SMILES
C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])[O-].OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Fe+3].[Fe+3]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. Iron(iii) Pyrophosphate, Soluble

2. Bcp30644

3. Ferric Pyrophosphate, Soluble [nf]

4. Pyrophosphoric Acid, Iron Salt, Soluble

5. H 61

6. Sodium Ferricitropyrophosphate;iron(iii) Pyrophosphate, Soluble

7. 1,2,3-propanetricarboxylic Acid, 2-hydroxy-, Iron(3+) Sodium Salt (1:1:1), Mixt. With Iron(3+) Diphosphate

2.3 Create Date
2015-02-16
3 Chemical and Physical Properties
Molecular Weight 497.72 g/mol
Molecular Formula C6H5Fe2NaO14P2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count14
Rotatable Bond Count3
Exact Mass497.775094 g/mol
Monoisotopic Mass497.775094 g/mol
Topological Polar Surface Area276 Ų
Heavy Atom Count25
Formal Charge0
Complexity364
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count5