Showing metabocard for Iodine (BMDB0000675)

IdentificationTaxonomyPhysical propertiesSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:34:45 UTC
Update Date2020-06-04 20:45:05 UTC
MCDB ID BMDB0000675
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
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
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-0090000000-0b4eb980a6d80c2892dd2017-09-01View Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-776e7d808857b52aa5942015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-0090000000-9f41876d0a547fca82582015-09-15View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0udi-0090000000-d80218a1199b8de0e8432021-09-22View Spectrum
Concentrations
StatusValueReferenceDetails
Detected and Quantified0.0867 uM details
Detected and Quantified0.0236 - 0.130 uM details
Detected and Quantified0.705 uM details
Detected and Quantified0.355 uM details
Detected and Quantified0.957 uM details
Detected and Quantified0.918 uM details
Detected and Quantified0.355 uM details
Detected and Quantified0.957 uM details
Detected and Quantified0.957 uM details
Detected and Quantified0.658 uM details
Detected and Quantified0.827 uM
  • Park, Y. W; Juáre...
 details
HMDB IDHMDB0000675
DrugBank IDDB05382
Phenol Explorer Compound IDNot Available
FoodDB 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)Download (PDF)
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]