General Information

MaintermIODINE
CAS Reg.No.(or other ID)7553-56-2
Regnum 178.1010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID807
IUPAC Namemolecular iodine
InChIInChI=1S/I2/c1-2
InChI KeyPNDPGZBMCMUPRI-UHFFFAOYSA-N
Canonical SMILESII
Molecular FormulaI2
Wikipediadiiodine

From Pubchem


Computed Properties

Property Name Property Value
Molecular Weight253.809
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Complexity0.0
CACTVS Substructure Key Fingerprint A A A D c Q A A A A A A A w A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = =
Topological Polar Surface Area0.0
Monoisotopic Mass253.809
Exact Mass253.809
XLogP3None
XLogP3-AA1.7
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count2
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem


ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9786
Human Intestinal AbsorptionHIA+0.9789
Caco-2 PermeabilityCaco2+0.6632
P-glycoprotein SubstrateNon-substrate0.8984
P-glycoprotein InhibitorNon-inhibitor0.9714
Non-inhibitor0.9923
Renal Organic Cation TransporterNon-inhibitor0.9210
Distribution
Subcellular localizationLysosome0.4849
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8498
CYP450 2D6 SubstrateNon-substrate0.7906
CYP450 3A4 SubstrateNon-substrate0.7855
CYP450 1A2 InhibitorNon-inhibitor0.6150
CYP450 2C9 InhibitorNon-inhibitor0.8120
CYP450 2D6 InhibitorNon-inhibitor0.8992
CYP450 2C19 InhibitorNon-inhibitor0.8566
CYP450 3A4 InhibitorNon-inhibitor0.9008
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8954
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.9452
Non-inhibitor0.9710
AMES ToxicityNon AMES toxic0.8029
CarcinogensCarcinogens 0.7427
Fish ToxicityHigh FHMT0.5399
Tetrahymena Pyriformis ToxicityHigh TPT0.7649
Honey Bee ToxicityHigh HBT0.8218
BiodegradationNot ready biodegradable0.7303
Acute Oral ToxicityII0.4901
Carcinogenicity (Three-class)Non-required0.5481

From admetSAR


ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-2.0560LogS
Caco-2 Permeability1.5452LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity3.0004LD50, mol/kg
Fish Toxicity0.3763pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3688pIGC50, ug/L

From admetSAR


Toxicity Profile

Route of ExposureOral ; inhalation ; dermal
Mechanism of ToxicityIodide inhibits adenylate cyclase in thyroid gland follicle cells and decreases the TSH-induced rise in intracellular cAMP. This results in decreased iodination of thyroglobulin and inhibited production and release of T4 and T3, causing hypothyroidism.
MetabolismIodine can enter the body following ingestion, inhalation, or dermal exposure. In the body, iodine and iodide accumulates in the thyroid gland, where it is used for producing the thyroid hormones T4 and T3. Iodide in the thyroid gland is incorporated into a protein, thyroglobulin, as covalent complexes with tyrosine residues. The iodination of thyroglobulin is catalyzed by the enzyme thyroid peroxidase. The iodination reactions occur at the follicular cell-lumen interface and consist of the oxidation of iodide to form a reactive intermediate, the formation of monoiodotyrosine and diiodotyrosine residues in thyroglobulin, and the coupling of theiodinated tyrosine residues to form T4 (coupling of two diiodotyrosine residues) or T3 (coupling of a monoiodotyrosine and diiodotyrosine residue) in thyroglobulin. The major pathways of metabolism of iodine that occur outside of the thyroid gland involve the catabolism of T4 and T3, and include deiodination reactions, ether bond cleavage of thyronine, oxidative deamination and decarboxylation of the side chain of thyronine, and conjugation of the phenolic hydroxyl group on thyronine with glucuronic acid and sulfate. Absorbed iodine is excreted primarily in the urine and feces, but is also excreted in breast milk, exhaled air, sweat, and tears.
Toxicity ValuesLD50: 14 g/kg (Oral, Rat)
Lethal Dose
Carcinogenicity (IARC Classification)No indication of carcinogenicity to humans (not listed by IARC).
Minimum Risk Level
Health EffectsExposure to high levels of nonradioactive and radioactive iodine can damage the thyroid. Damage to the thyroid gland can result in effects in other parts of your body, such as your skin, lung, and reproductive organs. Concentrated iodine is very corrosive and can damage the mucous membrane if swallowed. (L1844, L1848)
TreatmentSodium thiosulphate, 100 mL orally of a 1% solution, has been recommended as an antidote because it immediately reduces iodine to iodide.
Reference
  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 ]
  2. Rivkees SA: The treatment of Graves' disease in children. J Pediatr Endocrinol Metab. 2006 Sep;19(9):1095-111.[17128557 ]
  3. Khan MN, Naqvi AH: Antiseptics, iodine, povidone iodine and traumatic wound cleansing. J Tissue Viability. 2006 Nov;16(4):6-10.[17153117 ]
  4. 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 ]

From T3DB


Taxonomic Classification

KingdomInorganic compounds
SuperclassHomogeneous non-metal compounds
ClassHomogeneous halogens
SubclassNot available
Intermediate Tree NodesNot available
Direct ParentHomogeneous halogens
Alternative Parents
Molecular FrameworkNot available
SubstituentsHomogeneous halogen
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.

From ClassyFire


Targets

General Function:
Metal ion binding
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling. Mediates responses to increased cellular Ca(2+)/calmodulin levels (By similarity). May be involved in regulatory processes in the central nervous system. May play a role in memory and learning. Plays a role in the regulation of the circadian rhythm of daytime contrast sensitivity probably by modulating the rhythmic synthesis of cyclic AMP in the retina (By similarity).
Gene Name:
ADCY1
Uniprot ID:
Q08828
Molecular Weight:
123438.85 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Manganese ion binding
Specific Function:
Catalyzes the formation of the signaling molecule cAMP (PubMed:12609998, PubMed:15659711, PubMed:24616449, PubMed:25040695, PubMed:24567411). May function as sensor that mediates responses to changes in cellular bicarbonate and CO(2) levels (PubMed:15659711, PubMed:17591988). Has a critical role in mammalian spermatogenesis by producing the cAMP which regulates cAMP-responsive nuclear factors indispensable for sperm maturation in the epididymis. Induces capacitation, the maturational process that sperm undergo prior to fertilization (By similarity). Involved in ciliary beat regulation (PubMed:17591988).
Gene Name:
ADCY10
Uniprot ID:
Q96PN6
Molecular Weight:
187147.545 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Protein heterodimerization activity
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642). Down-stream signaling cascades mediate changes in gene expression patterns and lead to increased IL6 production. Functions in signaling cascades downstream of the muscarinic acetylcholine receptors (By similarity).
Gene Name:
ADCY2
Uniprot ID:
Q08462
Molecular Weight:
123602.25 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Metal ion binding
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling. Participates in signaling cascades triggered by odorant receptors via its function in cAMP biosynthesis. Required for the perception of odorants. Required for normal sperm motility and normal male fertility. Plays a role in regulating insulin levels and body fat accumulation in response to a high fat diet.
Gene Name:
ADCY3
Uniprot ID:
O60266
Molecular Weight:
128958.905 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Metal ion binding
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling.
Gene Name:
ADCY4
Uniprot ID:
Q8NFM4
Molecular Weight:
119792.94 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Protein heterodimerization activity
Specific Function:
Catalyzes the formation of the signaling molecule cAMP in response to G-protein signaling (PubMed:15385642, PubMed:26206488, PubMed:24700542). Mediates signaling downstream of ADRB1 (PubMed:24700542). Regulates the increase of free cytosolic Ca(2+) in response to increased blood glucose levels and contributes to the regulation of Ca(2+)-dependent insulin secretion (PubMed:24740569).
Gene Name:
ADCY5
Uniprot ID:
O95622
Molecular Weight:
138906.37 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Protein kinase binding
Specific Function:
Catalyzes the formation of the signaling molecule cAMP downstream of G protein-coupled receptors (PubMed:17916776, PubMed:17110384). Functions in signaling cascades downstream of beta-adrenergic receptors in the heart and in vascular smooth muscle cells (PubMed:17916776). Functions in signaling cascades downstream of the vasopressin receptor in the kidney and has a role in renal water reabsorption. Functions in signaling cascades downstream of PTH1R and plays a role in regulating renal phosphate excretion. Functions in signaling cascades downstream of the VIP and SCT receptors in pancreas and contributes to the regulation of pancreatic amylase and fluid secretion (By similarity). Signaling mediates cAMP-dependent activation of protein kinase PKA. This promotes increased phosphorylation of various proteins, including AKT. Plays a role in regulating cardiac sarcoplasmic reticulum Ca(2+) uptake and storage, and is required for normal heart ventricular contractibility. May contribute to normal heart function (By similarity). Mediates vasodilatation after activation of beta-adrenergic receptors by isoproterenol (PubMed:17916776). Contributes to bone cell responses to mechanical stimuli (By similarity).
Gene Name:
ADCY6
Uniprot ID:
O43306
Molecular Weight:
130614.095 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Metal ion binding
Specific Function:
This is a membrane-bound, calcium-inhibitable adenylyl cyclase.
Gene Name:
ADCY7
Uniprot ID:
P51828
Molecular Weight:
120307.175 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Metal ion binding
Specific Function:
This is a membrane-bound, calcium-stimulable adenylyl cyclase. May be involved in learning, in memory and in drug dependence (By similarity).
Gene Name:
ADCY8
Uniprot ID:
P40145
Molecular Weight:
140120.79 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Metal ion binding
Specific Function:
Adenylyl cyclase that catalyzes the formation of the signaling molecule cAMP in response to activation of G protein-coupled receptors (PubMed:9628827, PubMed:12972952, PubMed:15879435, PubMed:10987815). Contributes to signaling cascades activated by CRH (corticotropin-releasing factor), corticosteroids and beta-adrenergic receptors (PubMed:9628827).
Gene Name:
ADCY9
Uniprot ID:
O60503
Molecular Weight:
150699.36 Da
References
  1. ATSDR - Agency for Toxic Substances and Disease Registry (2004). Toxicological profile for iodine. U.S. Public Health Service in collaboration with U.S. Environmental Protection Agency (EPA).: http://www.atsdr.cdc.gov/toxprofiles/tp158.html
General Function:
Nadh dehydrogenase (ubiquinone) activity
Specific Function:
Core subunit of the mitochondrial membrane respiratory chain NADH dehydrogenase (Complex I) that is believed to belong to the minimal assembly required for catalysis. Complex I functions in the transfer of electrons from NADH to the respiratory chain. The immediate electron acceptor for the enzyme is believed to be ubiquinone (By similarity).
Gene Name:
MT-ND5
Uniprot ID:
P03915
Molecular Weight:
67025.67 Da

From T3DB