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Valsynthese, part of the SSE Group, is a CDMO focused on highly energetic and highly hazardous chemistry.

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Also known as: Calcium ferrous citrate, 7600-56-8, 4p1izu59m5, Dicalcium iron(2+) bis(2-hydroxypropane-1,2,3-tricarboxylate), Ferrocal, Rarical

Molecular Formula

C₁₂H₁₀Ca₂FeO₁₄

Molecular Weight

514.20 g/mol

InChI Key

HSBFYEQJGSVAJW-UHFFFAOYSA-H

FDA UNII

4P1IZU59M5

1 2D Structure

Ferrous Calcium Citrate

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

dicalcium;2-hydroxypropane-1,2,3-tricarboxylate;iron(2+)

2.1.2 InChI

InChI=1S/2C6H8O7.2Ca.Fe/c2*7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h2*13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;;3*+2/p-6

2.1.3 InChI Key

HSBFYEQJGSVAJW-UHFFFAOYSA-H

2.1.4 Canonical SMILES

C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.C(C(=O)[O-])C(CC(=O)[O-])(C(=O)[O-])O.[Ca+2].[Ca+2].[Fe+2]

2.2 Other Identifiers

2.2.1 UNII

4P1IZU59M5

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Calcium Ferrous Citrate

2. 7600-56-8

3. 4p1izu59m5

4. Dicalcium Iron(2+) Bis(2-hydroxypropane-1,2,3-tricarboxylate)

5. Ferrocal

6. Rarical

7. Dtxsid60226906

8. Calcium Ferrous Citrate [mi]

9. Calcium Ferrous Citrate [mart.]

10. Calcium Ferrous Citrate [who-dd]

11. Q27260308

2.4 Create Date

2006-10-25

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₀Ca₂FeO₁₄
Molecular Weight	514.20 g/mol
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	14
Rotatable Bond Count	4
Exact Mass	513.867172 g/mol
Monoisotopic Mass	513.867172 g/mol
Topological Polar Surface Area	281 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	211
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	5