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Record Information
Version3.6
Creation Date2006-08-16 11:45:45 UTC
Update Date2016-02-11 01:03:11 UTC
HMDB IDHMDB00675
Secondary Accession NumbersNone
Metabolite Identification
Common NameIodine
DescriptionIodine is an essential trace element. Chemically, iodine is the least reactive of the halogens, and the most electropositive halogen after astatine. However, iodine does not occur in the free state in nature. As with all other halogens , when freed from its compounds iodine forms diatomic molecules (I2). Iodine and its compounds are primarily used in medicine, photography, and dyes. Iodine is required for the production of thyroid hormones, which are essential for normal brain development, and the fetus, newborn, and young child are particularly vulnerable to iodine deficiency. Physiologically, iodine exists as an ion in the body. The iodine requirement increases during pregnancy and recommended intakes are in the range of 220-250 microg/day. Monitoring iodine status during pregnancy is a challenge. New recommendations from World Health Organization suggest that a median urinary iodine concentration >250 microg/L and <500 microg/L indicates adequate iodine intake in pregnancy. Based on this range, it appears that many pregnant women in have inadequate intakes. Thyroid-stimulating hormone concentration in the newborn is a sensitive indicator of mild iodine deficiency in late pregnancy. The potential adverse effects of mild iodine deficiency during pregnancy are uncertain. Controlled trials of iodine supplementation in mildly iodine-deficient pregnant women suggest beneficial effects on maternal and newborn serum thyroglobulin and thyroid volume, but no effects on maternal and newborn total or free thyroid hormone concentrations. There are no long-term data on the effect of iodine supplementation on birth outcomes or infant development. New data from well-controlled studies indicate that iodine repletion in moderately iodine-deficient school-age children has clear benefits: it improves cognitive and motor function; it also increases concentrations of insulin-like growth factor 1 and insulin-like growth factor-binding protein 3, and improves somatic growth. (PMID: 17956157 ).
Structure
Thumb
Synonyms
ValueSource
I2ChEBI
IodineChEBI
JodChEBI
Molecular iodineChEBI
IodeHMDB
Iodine-moleculeHMDB
IodioHMDB
IodumHMDB
JoodHMDB
Tincture iodineHMDB
Chemical FormulaI2
Average Molecular Weight253.8089
Monoisotopic Molecular Weight253.80893684
IUPAC Namediiodane
Traditional Nameiodine
CAS Registry Number7553-56-2
SMILES
II
InChI Identifier
InChI=1S/I2/c1-2
InChI KeyInChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis compound belongs to the class of inorganic compounds known as homogeneous halogens. These are inorganic non-metallic compounds in which the largest atom is a nobel gas.
KingdomInorganic compounds
Super ClassHomogeneous non-metal compounds
ClassHomogeneous halogens
Sub ClassNot Available
Direct ParentHomogeneous halogens
Alternative ParentsNot Available
Substituents
  • Homogeneous halogen
  • Acyclic compound
Molecular FrameworkAcyclic compounds
External Descriptors
Ontology
StatusDetected and Quantified
Origin
  • Drug
  • Food
Biofunction
  • Component of Tyrosine metabolism
  • Essential minerals
ApplicationNot Available
Cellular locations
  • Cytoplasm
  • Membrane (predicted from logP)
Physical Properties
StateSolid
Experimental Properties
PropertyValueReference
Melting Point113.6 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.33 mg/mL at 25 °CNot Available
LogP2.49HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
logP1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.68 m3·mol-1ChemAxon
Polarizability10.18 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258View in MoNA
Biological Properties
Cellular Locations
  • Cytoplasm
  • Membrane (predicted from logP)
Biofluid Locations
  • Blood
  • Cerebrospinal Fluid (CSF)
  • Urine
Tissue LocationNot Available
PathwaysNot Available
Normal Concentrations
BiofluidStatusValueAgeSexConditionReferenceDetails
BloodDetected and Quantified0.41 (0.25-0.57) uMAdult (>18 years old)Both
Normal
    • Geigy Scientific ...
details
Cerebrospinal Fluid (CSF)Detected and Quantified16.0 (0.0-32.0) uMAdult (>18 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified0.53(0.20 - 1.65) umol/mmol creatinineChildren (1-13 years old)BothNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified0.426 +/- 0.19 umol/mmol creatinineAdolescent (13-18 years old)MaleNormal
    • Geigy Scientific ...
details
UrineDetected and Quantified0.37 +/- 0.20 umol/mmol creatinineAdolescent (13-18 years old)FemaleNormal
    • Geigy Scientific ...
details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB05247
DrugBank Metabolite IDNot Available
Phenol Explorer Compound IDNot Available
Phenol Explorer Metabolite IDNot Available
FoodDB IDFDB003635
KNApSAcK IDNot Available
Chemspider ID785
KEGG Compound IDC01382
BioCyc IDIODINE-MOLECULE
BiGG ID37476
Wikipedia LinkIodine
NuGOwiki LinkHMDB00675
Metagene LinkHMDB00675
METLIN IDNot Available
PubChem Compound807
PDB IDNot Available
ChEBI ID17606
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Rivkees SA: The treatment of Graves' disease in children. J Pediatr Endocrinol Metab. 2006 Sep;19(9):1095-111. [17128557 ]
  2. Khan MN, Naqvi AH: Antiseptics, iodine, povidone iodine and traumatic wound cleansing. J Tissue Viability. 2006 Nov;16(4):6-10. [17153117 ]
  3. Kotwal A, Priya R, Qadeer I: Goiter and other iodine deficiency disorders: a systematic review of epidemiological studies to deconstruct the complex web. Arch Med Res. 2007 Jan;38(1):1-14. [17174717 ]
  4. Zimmermann MB: The adverse effects of mild-to-moderate iodine deficiency during pregnancy and childhood: a review. Thyroid. 2007 Sep;17(9):829-35. [17956157 ]

Enzymes

General function:
Involved in calcium ion binding
Specific function:
Iodination and coupling of the hormonogenic tyrosines in thyroglobulin to yield the thyroid hormones T(3) and T(4).
Gene Name:
TPO
Uniprot ID:
P07202
Molecular weight:
102961.63
Reactions
I(-) + Hydrogen peroxide + Hydrogen Ion → Iodine + Waterdetails
I(-) + Iodotyrosine → Iodine + L-Tyrosinedetails
I(-) + 3,5-Diiodo-L-tyrosine → Iodotyrosine + Iodinedetails