Isocyanate

HCID 105034CAS 661-20-1

基本信息

标准SMILES
[N-]=C=O
InChIKey
IQPQWNKOIGAROB-UHFFFAOYSA-N
分子式
CNO-
平均分子量
42.017 g/mol
单同位素质量
41.9985372

概述

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.

名称与标识

首选名称
Isocyanate
IUPAC
isocyanate
英文名
Cyanate
分子式
CNO-
分子量
42.02

名称与别名

ISOCYANATE71000-82-3DTXSID001015810RefChem:149230DTXCID401473963cyanateCyanate ion661-20-1Cyanate ion(1-)Isocyanate ion(1-)Isocyanic acid, ion(1-)YML51WA0FW
展开更多名称
Cyanic acid anion
CyanatesUNII-YML51WA0FWisocynateIsocyanatescarbonyl amideCyanatcyanate anionfulminate ion

数据库标识

CAS
661-20-1、71000-82-3
PubChem CID
105034
DTXSID
DTXSID001015810
ChEMBL
CHEMBL1161700
ChEBI
CHEBI:29195
UNII
YML51WA0FW
Nikkaji
J263.680H

性质

结构计算性质

XLogP
1
极性表面积
18.1 Ų
氢键供体
0
氢键受体
2
可旋转键
0
重原子
3

物理化学性质

PH值
1 · pKa1= 3.46(25℃)
EPA化学物质信息
Cyanate (661-20-1)

安全与法规

毒理信息

Treatment · 1 条

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 · 1 条

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)

Exposure RoutesInhalation (L96) ; oral (L96) ; dermal (L96)
Toxicity Summary · 1 条

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)

Signs and SymptomsCyanide poisoning is identified by rapid, deep breathing and shortness of breath, general weakness, giddiness, headaches, vertigo, confusion, convulsions/seizures and eventually loss of consciousness. (L96, L97)
Carcinogen ClassificationNo indication of carcinogenicity to humans (not listed by IARC).

化学与工业

药理信息

Metabolism/Metabolites · 1 条

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)

相关反应

742 条

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