Showing Compound Iron(III) citrate (FDB013680)

Record Information

Version

1.0

Creation date

2010-04-08 22:10:51 UTC

Update date

2015-07-20 23:01:26 UTC

Primary ID

FDB013680

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

Iron(III) citrate

Description

iron(III) citrate, also known as zerenex or auryxia, belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Based on a literature review a significant number of articles have been published on iron(III) citrate.

CAS Number

3522-50-7

Structure

MOL SDF PDB SMILES InChI

Synonyms

Show entries

Search:

Synonym	Source
Auryxia	ChEBI
Fe(3+)-citrate	ChEBI
Fe(3+)-citric acid	Generator
Ferric citrate	ChEBI
Ferric citrate anhydrous	ChEBI
Ferric citrate dihydrate	MeSH
Ferric citrate hydrate	MeSH
Ferric citrate iron(+3) salt	MeSH
Ferric citrate trihydrate	MeSH
Ferric citrate, 59fe-labeled CPD	MeSH

Showing 1 to 10 of 21 entries

Predicted Properties

Property	Value	Source
Water Solubility	2.25 g/L	ALOGPS
logP	1.08	ALOGPS
logP	-1.3	ChemAxon
logS	-2.2	ALOGPS
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	5	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

Chemical Formula

C6H5FeO7

IUPAC name

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

InChI Identifier

InChI=1S/C6H8O7.Fe/c7-3(8)1-6(13,5(11)12)2-4(9)10;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);/q;+3/p-3

InChI Key

NPFOYSMITVOQOS-UHFFFAOYSA-K

Isomeric SMILES

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

Average Molecular Weight

244.945

Monoisotopic Molecular Weight

244.938469647

Classification

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 oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

No ontology term

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Show entries

Search:

Property	Value	Reference
Boiling Point	Not Available
Charge	Not Available
Density	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Experimental Water Solubility	Not Available
Isoelectric point	Not Available
Mass Composition	C 29.42%; H 2.06%; Fe 22.80%; O 45.72%	DFC
Melting Point	Not Available
Optical Rotation	Not Available

Showing 1 to 10 of 14 entries

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Iron(III) citrate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0uej-7920000000-5eeac485c3c70964c7b7	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-002b-0890000000-b7fe8d2e5a622ecebf53	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01r2-4950000000-83b556241a802189c425	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ar3-5900000000-2614882104f225c748f5	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000y-0960000000-a3ab94c07b7486888bc0	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-0930000000-7f66c73bdf6e170678a4	2019-02-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-9500000000-274f453b4459c6dc214b	2019-02-23	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

Not Available

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

Not Available

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

Not Available

CRC / DFC (Dictionary of Food Compounds) ID

JFW87-M:JFW87-M

EAFUS ID

1374

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Show entries

Search:

Food	Content Range	Average	Reference

Processing...

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

Not Available

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound Iron(III) citrate (FDB013680)

Structure for FDB013680 (Iron(III) citrate)