Showing metabocard for Iodine (BMDB0000675)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:45 UTC
Update Date2020-06-04 20:45:05 UTC
BMDB IDBMDB0000675
Secondary Accession Numbers
  • BMDB00675
Metabolite Identification
Common NameIodine
DescriptionIodine, also known as I2 or Jod, 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. Iodine exists as a solid, possibly soluble (in water), and possibly neutral molecule. Iodine exists in all living organisms, ranging from bacteria to humans. In cattle, iodine is involved in the metabolic pathway called thyroid hormone synthesis pathway. Iodine is a potentially toxic compound.
Structure
Thumb
MOLSDFPDBSMILESInChI
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
Origin
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Cytoplasm
  • Membrane
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 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 Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-0b4eb980a6d80c2892ddView in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
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
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e843View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Cytoplasm
  • Membrane
Biospecimen Locations
  • Milk
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
MilkDetected and Quantified0.0867 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.827 uMNot SpecifiedNot SpecifiedNormal
    • Park, Y. W; Juáre...
 details
MilkDetected and Quantified0.0236 - 0.130 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.705 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.355 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.957 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.918 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.355 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.957 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.957 uMNot SpecifiedNot Specified
Normal		 details
MilkDetected and Quantified0.658 uMNot SpecifiedNot Specified
Normal		 details
Abnormal Concentrations
Not Available
HMDB IDHMDB0000675
DrugBank IDDB05382
Phenol Explorer Compound IDNot Available
FooDB IDFDB003635
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDC01382
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkIodine
METLIN IDNot Available
PubChem Compound807
PDB IDNot Available
ChEBI ID17606
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Aquaron R, Aquaron C, Daouda H, Madi N, Roux F, Bisset JP: [Study of two goitrous endemic areas in Niger: Belley-Koira and Tiguey-Tallawal]. Ann Endocrinol (Paris). 1990;51(5-6):231-40. [PubMed:1966663 ]
  2. Aquaron R, Zarrouck K, el Jarari M, Ababou R, Talibi A, Ardissone JP: Endemic goiter in Morocco (Skoura-Toundoute areas in the high atlas). J Endocrinol Invest. 1993 Jan;16(1):9-14. [PubMed:8445160 ]
  3. Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W. (2007). Park, Y. W; Juárez, Manuela ; Ramos, M.; Haenlein, G. F. W.. Physico-chemical characteristics of goat and sheep milk. Small Ruminant Res.(2007) 68:88-113 doi: 10.1016/j.smallrumres.2006.09.013. Small Ruminant Research.
  4. Fooddata+, The Technical University of Denmark (DTU) [Link]