Iron (T3D4697)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesGene RegulationXML
Record Information
Version2.0
Creation Date2014-09-11 02:05:26 UTC
Update Date2014-12-24 20:26:55 UTC
Accession NumberT3D4697
Identification
Common NameIron
ClassSmall Molecule
DescriptionA metallic element found in certain minerals, in nearly all soils, and in mineral waters. It is an essential constituent of hemoglobin, cytochrome, and other components of respiratory enzyme systems. Its chief functions are in the transport of oxygen to tissue (hemoglobin) and in cellular oxidation mechanisms. Depletion of iron stores may result in iron-deficiency anemia. Iron is used to build up the blood in anemia.
Compound Type
  • Anti-Anemic Agent
  • Drug
  • Food Toxin
  • Household Toxin
  • Inorganic Compound
  • Metabolite
  • Metal
  • Supplement
  • Synthetic Compound
  • Trace Element
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
Synonym
26Fe
Ed-In-Sol
Eisen
Fe
Fe-40
Feosol
Feostat
fer
Fer-In-Sol
Feraheme
Feratab
Ferate
Fergon
Ferralet
Ferretts
Ferro sanol
Ferro-Caps
Ferro-Time
Ferrousal
Ferrum
Hierro
Siderol
Simron
Slow Fe
Vitedyn-Slo
Yieronia
Chemical FormulaFe
Average Molecular Mass55.845 g/mol
Monoisotopic Mass55.935 g/mol
CAS Registry Number7439-89-6
IUPAC Namelambda2-iron(2+) ion
Traditional Namelambda2-iron(2+) ion
SMILES[Fe]
InChI IdentifierInChI=1S/Fe
InChI KeyInChIKey=XEEYBQQBJWHFJM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.
KingdomInorganic compounds
Super ClassHomogeneous metal compounds
ClassHomogeneous transition metal compounds
Sub ClassNot Available
Direct ParentHomogeneous transition metal compounds
Alternative ParentsNot Available
Substituents
  • Homogeneous transition metal
Molecular FrameworkNot Available
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginEndogenous
Cellular Locations
  • Cytoplasm
  • Extracellular
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateSolid
AppearanceWhite powder.
Experimental Properties
PropertyValue
Melting Point1538°C
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
logP-0.77ChemAxon
pKa (Strongest Acidic)4.58ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity0 m³·mol⁻¹ChemAxon
Polarizability1.78 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-af3e7aec4f5bd96686832016-08-01View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9000000000-3335fec4c3184739b75e2016-08-03View Spectrum
Toxicity Profile
Route of ExposureThe efficiency of absorption depends on the salt form, the amount administered, the dosing regimen and the size of iron stores. Subjects with normal iron stores absorb 10% to 35% of an iron dose. Those who are iron deficient may absorb up to 95% of an iron dose.
Mechanism of ToxicityIron is necessary for the production of hemoglobin. Iron-deficiency can lead to decreased production of hemoglobin and a microcytic, hypochromic anemia.
MetabolismNot Available
Toxicity ValuesIn a young child, 75 milligrams per kilogram is considered extremely dangerous. A dose of 30 milligrams per kilogram can lead to symptoms of toxicity. A peak serum iron concentration of five micrograms or more per ml is associated with moderate to severe poisoning in many.
Lethal DoseEstimates of a lethal dosage range from 180 milligrams per kilogram and upwards.
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesUsed in preventing and treating iron-deficiency anemia.
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDDB01592
HMDB IDHMDB15531
PubChem Compound ID23925
ChEMBL IDNot Available
ChemSpider ID22368
KEGG IDC00023
UniProt IDNot Available
OMIM ID
ChEBI ID18248
BioCyc IDNot Available
CTD IDNot Available
Stitch IDNot Available
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkIron
References
Synthesis Reference

Walter Lugscheider, Paul Mullner, Wilhelm Schiffer, Alois Leutgob, “Arrangement for producing metals, such as molten pig iron, steel pre-material and ferroalloys.” U.S. Patent US4617671, issued 0000.

MSDSLink
General ReferencesNot Available
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available