Showing Compound Iodine (FDB003635)

Record Information

Version

1.0

Creation date

2010-04-08 22:05:53 UTC

Update date

2019-11-26 02:59:26 UTC

Primary ID

FDB003635

Secondary Accession Numbers

FDB030914

Chemical Information

FooDB Name

Iodine

Description

Elemental iodine (I2) is poisonous if taken orally in larger amounts; 2?3 grams of it is a lethal dose for an adult human.; Elemental iodine is an oxidizing irritant and direct contact with skin can cause lesions, so iodine crystals should be handled with care. Solutions with high elemental iodine concentration such as tincture of iodine are capable of causing tissue damage if use for cleaning and antisepsis is prolonged.; In many ways, 129I is similar to 36Cl. It is a soluble halogen, fairly non-reactive, exists mainly as a non-sorbing anion, and is produced by cosmogenic, thermonuclear, and in-situ reactions. In hydrologic studies, 129I concentrations are usually reported as the ratio of 129I to total I (which is virtually all 127I). As is the case with 36Cl/Cl, 129I/I ratios in nature are quite small, 10?14 to 10?10 (peak thermonuclear 129I/I during the 1960s and 1970s reached about 10?7). 129I differs from 36Cl in that its halflife is longer (15.7 vs. 0.301 million years), it is highly biophilic, and occurs in multiple ionic forms (commonly, I? and IO3?) which have different chemical behaviors. This makes it fairly easy for 129I to enter the biosphere as it becomes incorporated into vegetation, soil, milk, animal tissue, etc.; Iodic acid (HIO3) and its salts are strong oxidizers. Periodic acid (HIO4) cleaves vicinal diols along the C-C bond to give aldehyde fragments. 2-Iodoxybenzoic acid and Dess-Martin periodinane are hypervalent iodine oxidants used to specifically oxidize alcohols to ketones or aldehydes. Iodine pentoxide is a strong oxidant as well.; Iodine (pronounced /?a?.?da?n/ EYE-o-dyne, /?a?.?d?n/ EYE-o-d?n, or in chemistry /?a?.?di?n/ EYE-o-deen; from Greek: ????? iodes "violet"), is a chemical element that has the symbol I and atomic number 53. Naturally-occurring iodine is a single isotope with 74 neutrons. Chemically, iodine is the second least reactive of the halogens, and the second most electropositive halogen, trailing behind astatine in both of these categories. However, the element does not occur in the free state in nature. As with all other halogens (members of Group 17 in the periodic table), when freed from its compounds iodine forms diatomic molecules (I2).; Iodine forms many compounds. Potassium iodide is the most commercially significant iodine compound. It is a convenient source of the iodide anion; it is easier to handle than sodium iodide because it is not hygroscopic. Sodium iodide is especially useful in the Finkelstein reaction, because it is soluble in acetone, while potassium iodide is poorly so. In this reaction, an alkyl chloride is converted to an alkyl iodide. This relies on the insolubility of sodium chloride in acetone to drive the reaction:; Iodine is a common general stain used in thin-layer chromatography. It is also used in the Gram stain as a mordant, after the sample is treated with crystal violet.; Iodine is an essential trace element for life, the heaviest element commonly needed by living organisms, and the second-heaviest known to be used by any form of life (only tungsten, a component of a few bacterial enzymes, has a higher atomic number and atomic weight). Iodine's main role in animal biology is as constituents of the thyroid hormones, thyroxine (T4) and triiodothyronine (T3). These are made from addition condensation products of the amino acid tyrosine, and are stored prior to release in an iodine-containing protein called thyroglobulin. T4 and T3 contain four and three atoms of iodine per molecule, respectively. The thyroid gland actively absorbs iodide from the blood to make and release these hormones into the blood, actions which are regulated by a second hormone TSH from the pituitary. Thyroid hormones are phylogenetically very old molecules which are synthesized by most multicellular organisms, and which even have some effect on unicellular organisms.; Iodine 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; Iodine under standard conditions is a shiny grey solid. It can be seen apparently sublimating at standard temperatures into a violet-pink gas that has an irritating odor. This halogen forms compounds with many elements, but is less reactive than the other members of its Group VII (halogens) and has some metallic light reflectance.; Iodine-129 (129I; half-life 15.7 million years) is a product of cosmic ray spallation on various isotopes of xenon in the atmosphere, in cosmic ray muon interaction with tellurium-130, and also uranium and plutonium fission, both in subsurface rocks and nuclear reactors. Artificial nuclear processes, in particular nuclear fuel reprocessing and atmospheric nuclear weapons tests, have now swamped the natural signal for this isotope. Nevertheless, it now serves as a groundwater tracer as indicator of nuclear waste dispersion into the natural environment. In a similar fashion, 129I was used in rainwater studies to track fission products following the Chernobyl disaster.; The most common compounds of iodine are the iodides of sodium (NaI) and potassium (KI) and the iodates (KIO3), as elemental iodine is mildly toxic to all living things. Normal iodine is an essential precursor for the manufacture of thyroid hormone.; it also increases concentrations of insulin-like growth factor 1 and insulin-like growth factor-binding protein 3, and improves somatic growth. (PMID: 17956157). Iodine is found in many foods, some of which are tartary buckwheat, abalone, black chokeberry, and winter savory.

CAS Number

7553-56-2

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
I2	ChEBI
Jod	ChEBI
Molecular iodine	ChEBI
Diiodine	Kegg
Cadex	Kegg
Iode	HMDB
Iodine-molecule	HMDB
Iodio	HMDB
Iodum	HMDB
Jood	HMDB
Tincture iodine	HMDB
Iodine 127	MeSH, HMDB
Iodine-127	MeSH, HMDB
Iodine	ChEBI
Actomar	biospider
Cadex (TN)	biospider
Diatomic iodine	biospider
DIIodine	biospider
Eranol	biospider
HSDB 34	biospider
IEF-Marker fluorescent pI 2.1	biospider
IODE	biospider
Iode Oligosol Liq 0.024mg/2ml	biospider
Iodine ((127)I2)	biospider
Iodine (JP15/USP)	biospider
Iodine (resublimed)	biospider
Iodine [jan]	biospider
Iodine according to hanus for the iodine value determination	biospider
Iodine colloidal	biospider
Iodine crystals	biospider
Iodine Liquid (S#125)	biospider
Iodine sublimed	biospider
Iodine Tct 2%	biospider
Iodine tincture	biospider
Iodine tincture usp	biospider
Iodine, acs	biospider
Iodium	biospider
Iodum Dps D3-C1000	biospider
Iodum Gtte 4ch-30ch	biospider
Iodum(2-30ch)	biospider
Iosan superdip	biospider
JOD	biospider
JOOD	biospider
Kelpasan-Tab 0.05mg	biospider
Lipiodol Ultra Fluide 38%	biospider
Liquid iodine	biospider
Lugols Soln 5%	biospider
Nature's fingerprint kelp capsules	biospider
Opti-iodine caplets	biospider
Pariodex Liq 10%	biospider
Plexa dulsin liq	biospider
Povidone iodine ont	biospider
Povidone iodine prep pad	biospider
Povidone Iodine Scrub Swabstick 0.75%	biospider
Solunet 1 Brosse 0.75%	biospider
Solunet 1 Eponge 0.75%	biospider
Spray I Dene 0.5%	biospider
Vistarin	biospider

Predicted Properties

Property	Value	Source
logP	1.36	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.68 m³·mol⁻¹	ChemAxon
Polarizability	10.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

IUPAC name

diiodine

InChI Identifier

InChI=1S/I2/c1-2

InChI Key

PNDPGZBMCMUPRI-UHFFFAOYSA-N

Isomeric SMILES

Average Molecular Weight

253.8089

Monoisotopic Molecular Weight

253.80893684

Classification

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.

Kingdom

Inorganic compounds

Super Class

Homogeneous non-metal compounds

Class

Homogeneous halogens

Sub Class

Not Available

Direct Parent

Homogeneous halogens

Alternative Parents

Not Available

Substituents

Homogeneous halogen

Molecular Framework

Not Available

External Descriptors

diatomic iodine (CHEBI:17606 )
an inorganic compound (IODINE-MOLECULE )

Ontology

Hypotension

Gastrointestinal disorders:

Ingestion

Source:

Food

Biological:

Plant:

Animal

Biological location:

Subcellular:

Biofluid and excreta:

Role

Industrial application:

Drug

Pharmaceutical industry:

Pharmaceutical

Biological role:

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	113.6 oC
Boiling Point	Not Available
Experimental Water Solubility	0.33 mg/mL at 25 oC	CLAYTON,GD & CLAYTON,FE (1994)
Experimental logP	2.49	HANSCH,C ET AL. (1995)
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	0
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	Iodine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0udi-0090000000-0b4eb980a6d80c2892dd	Spectrum
Predicted GC-MS	Iodine, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0090000000-776e7d808857b52aa594	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0090000000-9f41876d0a547fca8258	2015-09-15	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-d80218a1199b8de0e843	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0090000000-d80218a1199b8de0e843	2021-09-22	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0090000000-d80218a1199b8de0e843	2021-09-22	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

ChEMBL ID

KEGG Compound ID

Pubchem Compound ID

Pubchem Substance ID

Not Available

ChEBI ID

17606

Phenol-Explorer ID

Not Available

DrugBank ID

DB05247

HMDB ID

HMDB00675

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

IODINE

BIGG ID

37476

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Iodine

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Descriptor	ID	Definition	Reference
acnegenic	52209	A role played by the molecular entity or part thereof which causes the development of a pathological process.	DUKE
anti bacterial	33282	A substance that kills or slows the growth of bacteria.	DUKE
anti goiter	52217	Any substance introduced into a living organism with therapeutic or diagnostic purpose.	DUKE
anti septic	33281	A substance that kills or slows the growth of microorganisms, including bacteria, viruses, fungi and protozoans.	DUKE
anti thyrotoxic	50247	Any protective agent counteracting or neutralizing the action of poisons.	DUKE
anti viral	22587	A substance that destroys or inhibits replication of viruses.	DUKE
dermatitigenic			DUKE
fungicide	24127	A substance used to destroy fungal pests.	DUKE
goitrogenic			DUKE
hyperthyroid			DUKE
protisticide			DUKE
thyrotropic			DUKE