Record Information
Version1.0
Creation Date2016-07-13 19:44:48 UTC
Update Date2016-07-19 23:35:38 UTC
LmdbLMDB00211
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
JodChEBI
Molecular iodineChEBI
DiiodineKegg
CadexKegg
IodeHMDB
Iodine-moleculeHMDB
IodioHMDB
IodumHMDB
JoodHMDB
Tincture iodineHMDB
Iodine 127MeSH, HMDB
Iodine-127MeSH, HMDB
IodineChEBI
Chemical FormulaI2
Average Molecular Weight253.8089
Monoisotopic Molecular Weight253.80893684
IUPAC Namediiodine
Traditional Nameiodine
CAS Registry Number7553-56-2
SMILES
II
InChI Identifier
InChI=1S/I2/c1-2
InChI KeyPNDPGZBMCMUPRI-UHFFFAOYSA-N
Chemical Taxonomy
Description 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
Molecular FrameworkNot Available
External Descriptors
Ontology
StatusDetected and Quantified
OriginNot Available
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP1.36ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity26.68 m³·mol⁻¹ChemAxon
Polarizability10.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-0b4eb980a6d80c2892ddSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-776e7d808857b52aa594Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-9f41876d0a547fca8258Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843Spectrum
Biological Properties
Cellular LocationsNot Available
Biofluid Locations and Tissue Locations
  • Milk
Concentrations
BiofluidStatusValueConditionSpeciesReferenceDetails
MilkDetected and Quantified0.21 mg/kgNot AvailableBovine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified0.2 mg/kgNot AvailableOvine
    • Park, Y. W; Juáre...
details
MilkDetected and Quantified0.22 mg/kgNot AvailableCaprine
    • Park, Y. W; Juáre...
details
DrugBank IDDB05382
HMDB IDHMDB0000675
FooDB IDFDB003635
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkIodine
Chemspider IDNot Available
ChEBI ID17606
PubChem Compound ID807
Kegg Compound IDC01382
YMDB IDNot Available
ECMDB IDECMDB24051
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]