ChemFOnt: Showing chemical card for Iron(III) ammonium citrate (CFc000283004)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 03:35:52 UTC

Chemfont ID

CFc000283004

Molecule Identification

Common Name

Iron(III) ammonium citrate

Definition

Anticaking agent, dietary iron supplement. May be used in infant formulas [DFC]. A complex salt of undetermined structure, composed of iron, ammonia and citric acid; there are two types of salts - brown and green - containing different amounts of iron. [JECFA]

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate 2-hydroxypropane-1,2,3-tricarboxylate triamine	Generator
Iron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylic acid 2-hydroxypropane-1,2,3-tricarboxylic acid triamine	Generator
Iron(III) ammonium citric acid	Generator
Ferrous ammonium citrate	MeSH
Ammoniacal ferrous citrate	MeSH

Chemical Formula

C₁₂H₂₂FeN₃O₁₄

Average Molecular Weight

488.16

Monoisotopic Molecular Weight

488.04511956

IUPAC Name

iron(3+) ion triammonium bis(2-hydroxypropane-1,2,3-tricarboxylate)

Traditional Name

iron(3+) ion triammonium dicitrate

CAS Registry Number

1185-57-5

SMILES

[NH4+].[NH4+].[NH4+].[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O.OC(CC([O-])=O)(CC([O-])=O)C([O-])=O

InChI Identifier

InChI=1S/2C6H8O7.Fe.3H3N/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);;3*1H3/q;;+3;;;/p-3

InChI Key

RCITVHFNWJIDNA-UHFFFAOYSA-K

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tricarboxylic acids and derivatives

Direct Parent

Tricarboxylic acids and derivatives

Alternative Parents

Substituents

Tricarboxylic acid or derivatives
Tertiary alcohol
Carboxylic acid salt
Organic transition metal salt
Carboxylic acid
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Exogenous (HMDB: HMDB0303488)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
logP	-1.3	ChemAxon
pKa (Strongest Acidic)	3.05	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	140.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	68.14 m³·mol⁻¹	ChemAxon
Polarizability	14.25 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0303488

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB014633

KNApSAcK ID

Not Available

Chemspider ID

15871363

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

22445129

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for Iron(III) ammonium citrate (CFc000283004)

MOL for CFc000283004 (Iron(III) ammonium citrate)

3D MOL for CFc000283004 (Iron(III) ammonium citrate)

3D SDF for CFc000283004 (Iron(III) ammonium citrate)

3D-SDF for CFc000283004 (Iron(III) ammonium citrate)

PDB for CFc000283004 (Iron(III) ammonium citrate)

3D PDB for CFc000283004 (Iron(III) ammonium citrate)

SMILES for CFc000283004 (Iron(III) ammonium citrate)

INCHI for CFc000283004 (Iron(III) ammonium citrate)

Structure for CFc000283004 (Iron(III) ammonium citrate)

3D Structure for CFc000283004 (Iron(III) ammonium citrate)