FERRIC CITRATE (CHEM005746)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:06:04 UTC
Update Date2016-11-09 01:09:36 UTC
Accession NumberCHEM005746
Identification
Common NameFERRIC CITRATE
ClassSmall Molecule
DescriptionAn iron chelate resulting from the combination of iron(3+) and citrate(3-).
Contaminant Sources
  • EAFUS Chemicals
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
AuryxiaChEBI
Fe(3+)-citrateChEBI
Ferric citrateChEBI
Ferric citrate anhydrousChEBI
KRX-0502ChEBI
ZerenexChEBI
Fe(3+)-citric acidGenerator
Ferric citric acidGenerator
Ferric citric acid anhydrousGenerator
Iron(III) citric acidGenerator
JTT-751MeSH
Ferric citrate dihydrateMeSH
Ferric citrate hydrateMeSH
Ferric citrate iron(+3) saltMeSH
Ferric citrate trihydrateMeSH
Ferric citrate, 59fe-labeled CPDMeSH
Ferric citrate, iron salt, 59fe-labeled CPDMeSH
Ferric-citric acidMeSH
Chemical FormulaC6H5FeO7
Average Molecular Mass244.945 g/mol
Monoisotopic Mass244.938 g/mol
CAS Registry Number28633-45-6
IUPAC Nameiron(3+) ion 2-hydroxypropane-1,2,3-tricarboxylate
Traditional Nameiron(3+) ion citrate
SMILES[Fe+3].OC(CC([O-])=O)(CC([O-])=O)C([O-])=O
InChI IdentifierInChI=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 KeyNPFOYSMITVOQOS-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.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTricarboxylic acids and derivatives
Direct ParentTricarboxylic 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 FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.25 g/LALOGPS
logP1.08ALOGPS
logP-1.3ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)3.05ChemAxon
pKa (Strongest Basic)-4.2ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area140.62 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity68.14 m³·mol⁻¹ChemAxon
Polarizability14.25 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0uej-7920000000-5eeac485c3c70964c7b7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-002b-0890000000-b7fe8d2e5a622ecebf53Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01r2-4950000000-83b556241a802189c425Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ar3-5900000000-2614882104f225c748f5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000y-0960000000-a3ab94c07b7486888bc0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0005-0930000000-7f66c73bdf6e170678a4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pb9-9500000000-274f453b4459c6dc214bSpectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDDB09162
HMDB IDHMDB0303461
FooDB IDFDB013680
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIron(III)_citrate
Chemspider ID55239
ChEBI ID144421
PubChem Compound ID61300
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11872840
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=19557539
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=19809738
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21561126
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22272265
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23075669
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23147696
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=25060056
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=31134521