3,3-二{[(二甲基氨基)硫代甲酰]硫代}-N,N,6-三甲基-1,5-二硫代-2,4-二硫杂-3lambda~4~-硒代-6-氮杂庚烷-1-胺 | 144-34-3

• 物质功能分类: 化学试剂 - 有机试剂 - 硒化合物
• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫基化合物
• 中文名称: 3,3-二{[(二甲基氨基)硫代甲酰]硫代}-N,N,6-三甲基-1,5-二硫代-2,4-二硫杂-3lambda~4~-硒代-6-氮杂庚烷-1-胺
• 中文别名: 二甲基二硫代氨基甲酸硒
• 英文名称: Selenium dimethyldithiocarbamate
• 英文别名: [tris(dimethylcarbamothioylsulfanyl)-λ4-selanyl] N,N-dimethylcarbamodithioate
• CAS: 144-34-3
• 化学式: C₁₂H₂₄N₄S₈Se
• 分子量: 559.9
• InChiKey: HXKCUQDTMDYZJD-UHFFFAOYSA-N

物化性质

• 熔点：
  140-172°C
• 密度：
  1,58 g/cm3
• 颜色/状态：
  YELLOW POWDER OR CRYSTALS
• 溶解度：
  SLIGHTLY SOL IN CARBON DISULFIDE, BENZENE, CHLOROFORM; INSOL IN WATER, DILUTE CAUSTIC, GASOLINE
• 分解：
  When heated to decomp ... emits very toxic fumes of /selenium, sulfur oxides, and nitrogen oxides/.

计算性质

• 辛醇/水分配系数(LogP)：
  3.74
• 重原子数：
  25
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.67
• 拓扑面积：
  243
• 氢给体数：
  0
• 氢受体数：
  8

ADMET

代谢

硒可能通过吸入和摄入被吸收，而一些硒化合物也可能通过皮肤被吸收。一旦进入体内，硒主要分布到肝脏和肾脏。硒是一种必需的微量元素，是谷胱甘肽过氧化物酶、碘甲状腺原氨酸5'-脱碘酶和硫氧还蛋白还原酶的组成部分。有机硒首先被代谢成无机硒。无机硒逐步还原为中间体氢硒化物，然后被转化为硒磷酸和硒半胱氨酸tRNA并整合到硒蛋白中，或者在被转化为硒化物的甲基化代谢物后排入尿液中。元素硒在排泄前也会被甲基化。硒主要通过尿液和粪便排出，但某些硒化合物也可能通过呼吸排出。(L619)

Selenium may be absorbed through inhalation and ingestion, while some selenium compounds may also be absorbed dermally. Once in the body, selenium is distributed mainly to the liver and kidney. Selenium is an essential micronutrient and is a component of glutathione peroxidase, iodothyronine 5'-deiodinases, and thioredoxin reductase. Organic selenium is first metabolized into inorganic selenium. Inorganic selenium is reduced stepwise to the intermediate hydrogen selenide, which is either incorporated into selenoproteins after being transformed to selenophosphate and selenocysteinyl tRNA or excreted into the urine after being transformed into methylated metabolites of selenide. Elemental selenium is also methylated before excretion. Selenium is primarily eliminated in the urine and feces, but certain selenium compounds may also be exhaled. (L619)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

硒可以轻易地替代生物分子中的硫，并在许多生化反应中替代硫，特别是在硒的浓度高而硫的浓度低时。通过影响线粒体和微粒体的电子传递，使细胞呼吸中氧化反应所需的巯基酶失活，这可能是急性硒中毒的一个因素。硒代甲硫氨酸（一种常见的有机硒化合物）似乎也可以随机地替代蛋白质合成中的甲硫氨酸。这种替代可能会影响蛋白质的结构和功能性，例如，通过改变二硫键。无机形式的硒似乎通过氧化还原催化与组织巯基反应，产生反应性氧种，并通过氧化应激造成损害。

Selenium readily substitutes for sulfur in biomolecules and in many biochemical reactions, especially when the concentration of selenium is high and the concentration of sulfur is low. Inactivation of the sulfhydryl enzymes necessary for oxidative reactions in cellular respiration, through effects on mitochondrial and microsomal electron transport, might contribute to acute selenium toxicity. Selenomethionine (a common organic selenium compound) also appears to randomly substitute for methionine in protein synthesis. This substitution may affect the structure and functionability of the protein, for example, by altering disulfide bridges. Inorganic forms of selenium appear to react with tissue thiols by redox catalysis, resulting in formation of reactive oxygen species and causing damage by oxidative stress. (L619)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌性证据

没有关于人类的数据。动物致癌性证据不足。总体评估：第3组：该物质对人类致癌性无法分类。

No data are available in humans. Inadequate evidence of carcinogenicity in animals. OVERALL EVALUATION: Group 3: The agent is not classifiable as to its carcinogenicity to humans.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌物分类

国际癌症研究机构致癌物：甲基亚硒酸

IARC Carcinogenic Agent:Methyl selenac

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构（IARC）致癌物分类：第3组：无法归类其对人类致癌性

IARC Carcinogenic Classes:Group 3: Not classifiable as to its carcinogenicity to humans

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构专著：第12卷：（1976年）一些氨基甲酸酯、硫代氨基甲酸酯和脒基脒

IARC Monographs:Volume 12: (1976) Some Carbamates, Thiocarbamates and Carbazides

来源:International Agency for Research on Cancer (IARC)

安全信息

• TSCA：
  No