carbanide;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate | 140224-22-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 四吡咯及其衍生物
• 英文名称: carbanide;cobalt(3+);[5-(5,6-dimethylbenzimidazol-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] 1-[3-[2,13,18-tris(2-amino-2-oxoethyl)-7,12,17-tris(3-amino-3-oxopropyl)-3,5,8,8,13,15,18,19-octamethyl-2,7,12,17-tetrahydro-1H-corrin-21-id-3-yl]propanoylamino]propan-2-yl phosphate
• CAS: 140224-22-2
• 化学式: C63H91CoN13O14P
• 分子量: 1344.4
• InChiKey: ZFLASALABLFSNM-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  92
• 可旋转键数：
  26
• 环数：
  8.0
• sp3杂化的碳原子比例：
  0.62
• 拓扑面积：
  452
• 氢给体数：
  9
• 氢受体数：
  20

ADMET

代谢

钴通过肺部、胃肠系统和皮肤被吸收。由于它是维生素B12（氰钴胺）的一个组成部分，因此它被分布到身体的大多数组织中。它在血液中运输，通常与白蛋白结合，肝脏和肾脏中的含量最高。钴主要通过尿液和粪便排出。

Cobalt is absorbed though the lungs, gastrointestinal tract, and skin. Since it is a component of the vitamin B12 (cyanocobalamin), it is distributed to most tissues of the body. It is transported in the blood, often bound to albumin, with the highest levels being found in the liver and kidney. Cobalt is excreted mainly in the urine and faeces. (L29)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

钴被认为通过氧化剂和自由基过程表现出其毒性。它产生氧自由基，并可能被氧化成离子态的钴，导致脂质过氧化增加、DNA损伤，并诱导某些酶，导致细胞凋亡。钴还被证明可以阻断无机钙通道，可能损害神经传递。钴还可以与硫辛酸螯合，损害丙酮酸或脂肪酸的氧化。此外，钴可能通过与锌指DNA修复蛋白相互作用来抑制DNA修复，并且已被证明可以抑制血红素合成和葡萄糖代谢。钴可能激活特定的辅助性T淋巴细胞，并直接与免疫蛋白（如抗体IgA和IgE或Fc受体）相互作用，导致免疫致敏。

Cobalt is believed to exhibit its toxicity through a oxidant-based and free radical-based processes. It produces oxygen radicals and may be oxidized to ionic cobalt, causing increased lipid peroxidation, DNA damage, and inducing certain enzymes that lead to cell apoptosis. Cobalt has also been shown to block inorganic calcium channels, possibly impairing neurotransmission. Cobalt can also chelate lipoic acids, impairing oxidation of pyruvate or fatty acids. In addition, cobalt may inhibit DNA repair by interacting with zinc finger DNA repair proteins, and has also been shown to inhibit heme synthesis and glucose metabolism. Cobalt may activate specific helper T-lymphocyte cells and interact directly with immunologic proteins, such as antibodies (IgA and IgE) or Fc receptors, resulting in immunosensitization. (L29)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

2B，可能对人类有致癌性。

2B, possibly carcinogenic to humans. (L135)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

长时间接触大量的钴元素可能会导致心脏、肺部、肾脏和肝脏损伤。皮肤接触已知会导致接触性皮炎。钴还可能具有致突变和致癌作用。

Exposure to high amount of cobalt can cause heart, lung, kidney, and liver damage. Skin contact is known to result in contact dermatitis. Cobalt may also have mutagenic and carcinogenic effects. (L29, L30)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

吸入（L29）；口服（L29）；皮肤给药（L29）

Inhalation (L29) ; oral (L29) ; dermal (L29)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

钴吸入可能导致类似哮喘的呼吸问题。皮肤接触会导致接触性皮炎，其特征是刺激和皮疹。摄入大量钴可能会导致恶心和呕吐。

Cobalt inhalation can cause asthma-like breathing problems. Skin contact is known to result in contact dermatitis, which is characterized by irritation and rashes. Ingesting large amounts of cobalt may cause nausea and vomiting. (L2090)

来源:Toxin and Toxin Target Database (T3DB)