Basic information
- Standard SMILES
[N-]=C=O- InChIKey
IQPQWNKOIGAROB-UHFFFAOYSA-N- Molecular formula
- CNO-
- Average molar mass
- 42.017 g/mol
- Monoisotopic mass
- 41.9985372
Overview
Cyanate is an organonitrogen compound and a pseudohalide anion. It has a role as a human metabolite. It is a conjugate base of a cyanic acid and an isocyanic acid.
Names & identifiers
- Preferred name
- Isocyanate
- IUPAC
- isocyanate
- English name
- Cyanate
- Molecular formula
- CNO-
- Molecular weight
- 42.02
Names & synonyms
Show more names
Database identifiers
- CAS
661-20-1、71000-82-3- PubChem CID
- 105034
- DTXSID
DTXSID001015810- ChEMBL
CHEMBL1161700- ChEBI
CHEBI:29195- UNII
- YML51WA0FW
- Nikkaji
- J263.680H
Properties
Computed structural properties
- XLogP
- 1
- Topological polar surface area
- 18.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 3
- Formal charge
- -1
- Complexity
- 27.8
Physicochemical properties
- PH
- 1 · pKa1= 3.46(25℃)
- FDA UNII
- 51 WA0FW · YML51WA0FW
- EPA Substance Registry System
- Cyanate (661-20-1)
Safety & regulation
Toxicology
Treatment
Antidotes to cyanide poisoning include hydroxocobalamin and sodium nitrite, which release the cyanide from the cytochrome system, and rhodanase, which is an enzyme occurring naturally in mammals that combines serum cyanide with thiosulfate, producing comparatively harmless thiocyanate. Oxygen therapy can also be administered. (L97)
Health Effects
Exposure to high levels of cyanide for a short time harms the brain and heart and can even cause coma, seizures, apnea, cardiac arrest and death. Chronic inhalation of cyanide causes breathing difficulties, chest pain, vomiting, blood changes, headaches, and enlargement of the thyroid gland. Skin contact with cyanide salts can irritate and produce sores. (L96, L97)
Toxicity Summary
Cyanide is an inhibitor of cytochrome c oxidase in the fourth complex of the electron transport chain (found in the membrane of the mitochondria of eukaryotic cells). It complexes with the ferric iron atom in this enzyme. The binding of cyanide to this cytochrome prevents transport of electrons from cytochrome c oxidase to oxygen. As a result, the electron transport chain is disrupted and the cell can no longer aerobically produce ATP for energy. Tissues that mainly depend on aerobic respiration, such as the central nervous system and the heart, are particularly affected. Cyanide is also known produce some of its toxic effects by binding to catalase, glutathione peroxidase, methemoglobin, hydroxocobalamin, phosphatase, tyrosinase, ascorbic acid oxidase, xanthine oxidase, succinic dehydrogenase, and Cu/Zn superoxide dismutase. Cyanide binds to the ferric ion of methemoglobin to form inactive cyanmethemoglobin. (L97)
Chemistry & industry
Pharmacology
Metabolism/Metabolites
Cyanide is rapidly alsorbed through oral, inhalation, and dermal routes and distributed throughout the body. Cyanide is mainly metabolized into thiocyanate by either rhodanese or 3-mercaptopyruvate sulfur transferase. Cyanide metabolites are excreted in the urine. (L96)
Additional notes
DefinitionChEBI: Cyanate is a pseudohalide anion and an organonitrogen compound. It has a role as a human metabolite. It is a conjugate base of an isocyanic acid and a cyanic acid.
Related reactions
Linked notes
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