[Co^II(nitrilotriacetato(2-))] | 53108-50-2

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: [Co^II(nitrilotriacetato(2-))]
• 英文别名: [Co^II(NTA)]；2-[Bis(carboxylatomethyl)amino]acetate;cobalt(2+);hydron；2-[bis(carboxylatomethyl)amino]acetate;cobalt(2+);hydron
• CAS: 53108-50-2
• 化学式: C₆H₇CoNO₆
• 分子量: 248.118
• InChiKey: KBRVZMLUGBMYEF-UHFFFAOYSA-L

物化性质

• 颜色/状态：
  Pinkish-violet
• 溶解度：
  In water, 3.86 g/L at 25 °C
• 解离常数：
  pKa = 2.44 at 25 °C

计算性质

• 辛醇/水分配系数(LogP)：
  -4.13
• 重原子数：
  14
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  121
• 氢给体数：
  1
• 氢受体数：
  7

ADMET

毒理性

• 毒性总结

识别和使用：钴（2+）氮川三乙酸可用于蛋白质检测。人类暴露和毒性：无数据可用。动物研究：无数据可用。

IDENTIFICATION AND USE: Cobalt (2+) nitrilotriacetic acid can be used in protein detection. HUMAN EXPOSURE AND TOXICITY: There are no data available. ANIMAL STUDIES: There are no data available.

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

评价：对于nitrilotriacetic acid（柠檬酸）及其盐类在人类中的致癌性，证据不足。在实验动物中，对于nitrilotriacetic acid及其钠盐的致癌性有充分证据。总体评价：nitrilotriacetic acid及其盐类在人类中可能是致癌的（2B组）。/柠檬酸及其盐类/

Evaluation: There is inadequate evidence in humans for the carcinogenicity of nitrilotriacetic acid and its salts. There is sufficient evidence in experimental animals for the carcinogenicity of nitrilotriacetic acid and its sodium salts. Overall evaluation: Nitrilotriacetic acid and its salts are possibly carcinogenic in humans (Group 2B). /Nitrilotriacetic acid and its salts/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

钴和钴化合物在人类中的致癌性证据不足。有充分证据表明钴金属粉末在实验动物中具有致癌性。有限证据显示含有钴、铬和钼的金属合金在实验动物中具有致癌性。总体评估：钴和钴化合物可能对人类具有致癌性（2B组）。/钴和钴化合物/

There is inadequate evidence for the carcinogenicity of cobalt and cobalt compounds in humans. There is sufficient evidence for the carcinogenicity of cobalt metal powder in experimental animals. There is limited evidence for the carcinogenicity of metal alloys containing cobalt, chromium and molybdenum in experimental animals. ... Overall Evaluation: Cobalt and cobalt compounds are possibly carcinogenic to humans (Group 2B). /Cobalt and cobalt compounds/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

A3：已确认的动物致癌物，对人类的相关性未知。/钴和钴的无机化合物/

A3: Confirmed animal carcinogen with unknown relevance to humans. /Cobalt and inorganic compounds, as Co/

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌性证据

钴和释放钴离子的钴化合物根据实验动物致癌性研究的充分证据和对致癌机制研究的支持数据，可以合理预期为人类致癌物。/钴和钴化合物/

Cobalt and cobalt compounds that release cobalt ions in vivo are reasonably anticipated to be human carcinogens based on sufficient evidence of carcinogenicity from studies in experimental animals and supporting data from studies on mechanisms of carcinogenesis. /Cobalt and cobalt compounds/

来源:Hazardous Substances Data Bank (HSDB)

吸收、分配和排泄

彩虹鳟鱼（Oncorhynchus mykiss，1-5克）暴露在大约7.5微摩尔/升的钴（Co）的软水中，持续2-3小时，pH大约为6.5。水中含有如柠檬酸三胺和天然溶解有机物（DOM）这样的络合配体，或者含有如钙（Ca）、钠（Na）或氢（H）这样的竞争阳离子。暴露后，切除鳃并使用石墨炉原子吸收光谱光度计分析总结合钴。使用Langmuir等温线计算钴结合到鳟鱼鳃的条件平衡结合常数（K）以及鳃钴结合位点的浓度。计算出的钴结合到鳟鱼鳃的结合常数为log KCo-gillCo = 5.1，每克湿鳃组织有88纳米摩尔钴结合位点。还计算了钙、钠和氢结合到鳃钴位点的条件平衡结合常数，以及钴结合到DOM的结合常数。实验测定的结合常数输入到水生平衡化学程序MINEQL+中，以预测鱼鳃对钴的结合。预测和观察结果表明，在一系列天然和1:1稀释的天然水中补充了大约8.7微摩尔/升的钴后，钴不会在鳟鱼鳃上或内部积累。模型分析显示，在天然水中保持钴不结合到鳟鱼鳃的原因是钙的竞争和DOM的络合是最重要的因素。

Rainbow trout (Oncorhynchus mykiss, 1-5 g) were exposed to approximately 7.5 uM Co in soft water for 2-3 hr at pH approximately 6.5. The water contained either complexing ligands such as nitrilotriacetic acid and natural dissolved organic matter (DOM) or competing cations such as Ca, Na, or H. After exposure, gills were excised and analyzed for total bound Co using a graphite furnace atomic absorption spectrophotometer. A Langmuir isotherm was used to calculate the conditional equilibrium binding constant (K) for Co binding to trout gills plus the concentrations of gill Co binding sites. The calculated binding constant for Co to trout gills was log KCo-gillCo = 5.1, with 88 nmol Co binding sites per g of wet gill tissue. Conditional equilibrium binding constants were also calculated for Ca, Na, and H binding to the gill Co sites and for Co binding to DOM. The experimentally determined binding constants were entered into an aquatic equilibrium chemistry program, MINEQL+, to predict Co binding by fish gills. Predicted and observed results indicate that Co would not accumulate on or in gills of trout held in a series of natural and 1:1 diluted natural waters supplemented with approximately 8.7 uM Co. Model analysis of the reasons for Co being kept off gills of trout held in natural waters indicated that Ca competition and DOM complexation were the most important factors in preventing Co binding by trout gills.

来源:Hazardous Substances Data Bank (HSDB)

反应信息

• 作为反应物：
  描述：

  [Co^II(nitrilotriacetato(2-))] 在 双氧水 、 三羟甲基氨基甲烷盐酸盐 、 sodium chloride 作用下， 以 水 为溶剂， 反应 1.0h， 生成 [Co^III(nitrilotriacetato)]
  参考文献：
  名称：

  钴 (III) 作为 NTA 和 His6 标记蛋白之间的稳定和惰性介质离子

  摘要：

  不要放手！Co 3+介导的次氮基三乙酸 (NTA) 和 His6 标签之间的相互作用非常稳定且对配体交换呈惰性，在咪唑存在下它的半衰期为 7 天，即使在强螯合下也能存活还原条件，不像常用的 Ni 2+或 Co 2+配合物。可能的应用包括标记蛋白质的分离和蛋白质在表面的稳定固定。

  DOI：

  10.1002/anie.201210317
• 作为产物：
  描述：

  次氮基三乙酸 、 cobalt(II) chloride 在 三羟甲基氨基甲烷盐酸盐 、 sodium chloride 作用下， 以 水 为溶剂， 生成 [Co^II(nitrilotriacetato(2-))]
  参考文献：
  名称：

  钴 (III) 作为 NTA 和 His6 标记蛋白之间的稳定和惰性介质离子

  摘要：

  不要放手！Co 3+介导的次氮基三乙酸 (NTA) 和 His6 标签之间的相互作用非常稳定且对配体交换呈惰性，在咪唑存在下它的半衰期为 7 天，即使在强螯合下也能存活还原条件，不像常用的 Ni 2+或 Co 2+配合物。可能的应用包括标记蛋白质的分离和蛋白质在表面的稳定固定。

  DOI：

  10.1002/anie.201210317