IODINE
General Information
Mainterm | IODINE |
CAS Reg.No.(or other ID) | 7553-56-2 |
Regnum |
178.1010 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 807 |
IUPAC Name | molecular iodine |
InChI | InChI=1S/I2/c1-2 |
InChI Key | PNDPGZBMCMUPRI-UHFFFAOYSA-N |
Canonical SMILES | II |
Molecular Formula | I2 |
Wikipedia | diiodine |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 253.809 |
Hydrogen Bond Donor Count | 0 |
Hydrogen Bond Acceptor Count | 0 |
Rotatable Bond Count | 0 |
Complexity | 0.0 |
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 Area | 0.0 |
Monoisotopic Mass | 253.809 |
Exact Mass | 253.809 |
XLogP3 | None |
XLogP3-AA | 1.7 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 2 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.9786 |
Human Intestinal Absorption | HIA+ | 0.9789 |
Caco-2 Permeability | Caco2+ | 0.6632 |
P-glycoprotein Substrate | Non-substrate | 0.8984 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9714 |
Non-inhibitor | 0.9923 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9210 |
Distribution | ||
Subcellular localization | Lysosome | 0.4849 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8498 |
CYP450 2D6 Substrate | Non-substrate | 0.7906 |
CYP450 3A4 Substrate | Non-substrate | 0.7855 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.6150 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.8120 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.8992 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.8566 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9008 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8954 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9452 |
Non-inhibitor | 0.9710 | |
AMES Toxicity | Non AMES toxic | 0.8029 |
Carcinogens | Carcinogens | 0.7427 |
Fish Toxicity | High FHMT | 0.5399 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.7649 |
Honey Bee Toxicity | High HBT | 0.8218 |
Biodegradation | Not ready biodegradable | 0.7303 |
Acute Oral Toxicity | II | 0.4901 |
Carcinogenicity (Three-class) | Non-required | 0.5481 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -2.0560 | LogS |
Caco-2 Permeability | 1.5452 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 3.0004 | LD50, mol/kg |
Fish Toxicity | 0.3763 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | 0.3688 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | Oral ; inhalation ; dermal |
---|---|
Mechanism of Toxicity | Iodide 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. |
Metabolism | Iodine 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 Values | LD50: 14 g/kg (Oral, Rat) |
Lethal Dose | |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | |
Health Effects | Exposure 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) |
Treatment | Sodium thiosulphate, 100 mL orally of a 1% solution, has been recommended as an antidote because it immediately reduces iodine to iodide. |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Inorganic compounds |
---|---|
Superclass | Homogeneous non-metal compounds |
Class | Homogeneous halogens |
Subclass | Not available |
Intermediate Tree Nodes | Not available |
Direct Parent | Homogeneous halogens |
Alternative Parents |
|
Molecular Framework | Not available |
Substituents | Homogeneous halogen |
Description | This 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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
- 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