sodium iron(III) ethylenediaminetetraacetate (CHEM010412)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:22:10 UTC
Update Date2016-11-09 01:14:11 UTC
Accession NumberCHEM010412
Identification
Common Namesodium iron(III) ethylenediaminetetraacetate
ClassSmall Molecule
DescriptionAn iron chelate resulting from the deprotonation of all four carboxy groups of ethylenediaminetetraacetic acid and the addition of an iron(3+) and a sodium ion. It is used for the treatment of iron deficiency anaemia.
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CalmosineChEBI
Edathamil monosodium ferric saltChEBI
Feredato de sodioChEBI
Feredetate de sodiumChEBI
Ferric sodium edetateChEBI
Ferric sodium edtaChEBI
Ferric sodium ethylenediaminetetraacetateChEBI
FerrostraneChEBI
FerrostreneChEBI
Iron sodium ethylenediaminetetraacetate (1:1:1)ChEBI
Monosodium ferric edtaChEBI
NaFeEDTAChEBI
Natrii feredetasChEBI
Sodium ((ethylenedinitrilo)tetraacetatato)ferrate(III)ChEBI
Sodium ((ethylenedinitrilo)tetraacetato)ferrate(1-)ChEBI
Sodium (N,N,n',n'-ethylenediaminetetraacetato)ferrate(1-)ChEBI
Sodium ferric edtaChEBI
Sodium ferric ethylenediaminetetraacetateChEBI
Sodium iron edtaChEBI
Sodium iron(III) ethylenediaminetetraacetateChEBI
Sodium ironedetateChEBI
SytronChEBI
Feredetic acid de sodiumGenerator
Ferric sodium edetic acidGenerator
Ferric sodium ethylenediaminetetraacetic acidGenerator
Iron sodium ethylenediaminetetraacetic acid (1:1:1)Generator
Sodium ((ethylenedinitrilo)tetraacetatato)ferric acid(III)Generator
Sodium ((ethylenedinitrilo)tetraacetato)ferric acid(1-)Generator
Sodium (N,N,n',n'-ethylenediaminetetraacetato)ferric acid(1-)Generator
Sodium ferric ethylenediaminetetraacetic acidGenerator
Sodium iron(III) ethylenediaminetetraacetic acidGenerator
Sodium ironedetic acidGenerator
Sodium feredetic acidGenerator
Sodium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetic acid;iron(3+)Generator
Chemical FormulaC10H12FeN2NaO8
Average Molecular Mass367.047 g/mol
Monoisotopic Mass366.984 g/mol
CAS Registry Number15708-41-5
IUPAC Nameiron(3+) ion sodium 2-({2-[bis(carboxylatomethyl)amino]ethyl}(carboxylatomethyl)amino)acetate
Traditional Nameiron(3+) ion sodium ion(4-) edta
SMILES[Na+].[Fe+3].[O-]C(=O)CN(CCN(CC([O-])=O)CC([O-])=O)CC([O-])=O
InChI IdentifierInChI=1S/C10H16N2O8.Fe.Na/c13-7(14)3-11(4-8(15)16)1-2-12(5-9(17)18)6-10(19)20;;/h1-6H2,(H,13,14)(H,15,16)(H,17,18)(H,19,20);;/q;+3;+1/p-4
InChI KeyMKWYFZFMAMBPQK-UHFFFAOYSA-J
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Alpha-amino acid
  • Alpha-amino acid or derivatives
  • Amino acid or derivatives
  • Carboxylic acid salt
  • Tertiary amine
  • Tertiary aliphatic amine
  • Amino acid
  • Carboxylic acid
  • Organic transition metal salt
  • Organic alkali metal salt
  • Organic sodium salt
  • Organic salt
  • Organic zwitterion
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Carbonyl group
  • Hydrocarbon derivative
  • Organic oxide
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Solubility6.78 g/LALOGPS
logP0.63ALOGPS
logP-5.2ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.49ChemAxon
pKa (Strongest Basic)8.13ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area167 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity105.69 m³·mol⁻¹ChemAxon
Polarizability24.52 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, Positivesplash10-0fr2-7952000000-5cc18b70a782f1cd2364Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-0009000000-0e8259b694a7e2972d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0009000000-0e8259b694a7e2972d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-0009000000-0e8259b694a7e2972d1fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0009000000-fc60c18d3e4e712e91ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-0009000000-fc60c18d3e4e712e91ecSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0009000000-fc60c18d3e4e712e91ecSpectrum
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 IDDB13381
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID78292
PubChem Compound ID27461
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=17915799
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24521261