Cadmium 2-ethylhexanoate | 90411-62-4

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 脂肪酰基
• 英文名称: Cadmium 2-ethylhexanoate
• 英文别名: cadmium(2+);2-ethylhexanoate
• CAS: 90411-62-4
• 化学式: C16H30CdO4
• 分子量: 398.82
• InChiKey: RXROCZREIWVERD-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  21
• 可旋转键数：
  8
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.88
• 拓扑面积：
  80.3
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

镉可以通过口腔、吸入和皮肤途径被吸收。镉最初与金属硫蛋白和清蛋白结合，并主要运输到肾脏和肝脏。当镉的浓度超过可用金属硫蛋白的浓度时，就会观察到毒性效应，而且还表明镉-金属硫蛋白复合物可能具有损害性。镉不为人所知地经历任何直接的代谢转化，并以原样主要在尿液中排出。(L6)

Cadmium is absorbed from oral, inhalation, and dermal routes. Cadmium initially binds to metallothionein and albumin and is transported mainly to the kidney and liver. Toxic effects are observed once the concentration of cadmium exceeds that of available metallothionein, and it has also been shown that the cadmium-metallothionein complex may be damaging. Cadmium is not known to undergo any direct metabolic conversion and is excreted unchanged, mainly in the urine. (L6)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

镉最初与金属硫蛋白结合，并运输到肾脏。当镉的浓度超过可用金属硫蛋白的浓度时，就会观察到毒性效应，并且已经证明镉-金属硫蛋白复合物可能具有破坏性。肾脏中镉的积累导致重要低分子量和高分子量蛋白的排泄增加。镉是亲和力高的锌类似物，能够干扰其生物过程。它还与雌激素受体结合并激活它，可能刺激某些类型的癌细胞生长并导致其他雌激素效应，如生殖功能障碍。镉通过激活丝裂原活化蛋白激酶引起细胞凋亡。(L8, A18, A19, A28)

Cadmium initially binds to metallothionein and is transported to the kidney. Toxic effects are observed once the concentration of cadmium exceeds that of available metallothionein, and it has also been shown that the cadmium-metallothionein complex may be damaging. Accumulation of cadmium in the kidney results in increased excretion of vital low and high weight molecular proteins. Cadmium is a high affinity zinc analog and can interfere in its biological processes. It also binds to and activates the estrogen receptor, likely stimulating the growth of certain types of cancer cells and causing other estrogenic effects, such as reproductive dysfunction. Cadmium causes cell apoptosis by activating mitogen-activated protein kinases. (L8, A18, A19, A28)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌性证据

评估：有足够的人类证据表明镉及其化合物具有致癌性。有足够的实验动物证据表明镉化合物具有致癌性。对于镉金属的致癌性，实验动物中提供的证据有限。在做出整体评估时，工作组考虑到了证据，即离子镉会在包括人类细胞在内的各种真核细胞中引起遗传毒性效应。总体评估：镉及其化合物对人类具有致癌性（第1组）。/镉及其化合物/

Evaluation: There is sufficient evidence in humans for the carcinogenicity of cadmium and cadmium compounds. There is sufficient evidence in experimental animals for the carcinogenicity of cadmium compounds. There is limited evidence in experimental animals for the carcinogenicity of cadmium metal. In making the overall evaluation, the Working Group took into consideration the evidence that ionic cadmium causes genotoxic effects in a variety of types of eukaryotic cells, including human cells. Overall evaluation: Cadmium and cadmium compounds are carcinogenic to humans (Group 1). /Cadmium and cadmium compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

分类：B1；可能的人类致癌物。分类依据：来自职业流行病学研究中的镉证据有限，但在调查者和研究人群之间是一致的。有充分的证据表明，在大鼠和小鼠中通过吸入、肌肉注射和皮下注射具有致癌性。在大鼠和小鼠中的七项研究中，口服镉盐（醋酸盐、硫酸盐、氯化物）没有显示出致癌反应的证据。人类致癌性数据：有限。/根据前美国环保署指南进行的分类/

CLASSIFICATION: B1; probable human carcinogen. BASIS FOR CLASSIFICATION: Limited evidence from occupational epidemiologic studies of cadmium is consistent across investigators and study populations. There is sufficient evidence of carcinogenicity in rats and mice by inhalation and intramuscular and subcutaneous injection. Seven studies in rats and mice wherein cadmium salts (acetate, sulfate, chloride) were administered orally have shown no evidence of carcinogenic response. HUMAN CARCINOGENICITY DATA: Limited. /Classification based on former EPA guidelines/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

A2；怀疑为人类致癌物。/镉及其化合物，如Cd/

A2; Suspected human carcinogen. /Cadmium and compounds, as Cd/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

镉及镉化合物：已知的人类致癌物。

Cadmium and Cadmium Compounds: known to be human carcinogens.

来源:Hazardous Substances Data Bank (HSDB)