NH4-reineckate

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫氰酸盐
• 英文名称: NH4-reineckate
• 英文别名: Azane;chromium(3+);thiocyanic acid;trithiocyanate；azane;chromium(3+);thiocyanic acid;trithiocyanate
• 化学式: C₄H₆CrN₆S₄*H₄N
• 分子量: 336.43
• InChiKey: ZGLIQORZYPZFPW-UHFFFAOYSA-K

计算性质

• 辛醇/水分配系数(LogP)：
  0.76
• 重原子数：
  16
• 可旋转键数：
  0
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  102
• 氢给体数：
  3
• 氢受体数：
  10

ADMET

代谢

铬通过口腔、吸入或皮肤接触被吸收，并分布到几乎所有组织中，肾脏和肝脏中浓度最高。骨骼也是一个主要的储存场所，并可能对长期保留有所贡献。六价铬与硫酸盐和铬酸盐的相似性使其能够通过硫酸盐转运机制进入细胞。在细胞内，六价铬首先被还原为五价铬，然后通过包括抗坏血酸、谷胱甘肽和烟酸腺嘌呤二核苷酸等多种物质还原为三价铬。铬几乎全部通过尿液排出。(A12, L16)

Chromium is absorbed from oral, inhalation, or dermal exposure and distributes to nearly all tissues, with the highest concentrations found in kidney and liver. Bone is also a major storage site and may contribute to long-term retention. Hexavalent chromium's similarity to sulfate and chromate allow it to be transported into cells via sulfate transport mechanisms. Inside the cell, hexavalent chromium is reduced first to pentavalent chromium, then to trivalent chromium by many substances including ascorbate, glutathione, and nicotinamide adenine dinucleotide. Chromium is almost entirely excreted with the urine. (A12, L16)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

三价铬还可能形成与肽、蛋白质和DNA的复合物，导致DNA-蛋白质交联、DNA链断裂、DNA-DNA链间交联、铬-DNA加合物、染色体畸变以及细胞信号通路的变化。已经证明，它通过过度刺激细胞调节通路并激活某些丝裂原活化蛋白激酶来增加过氧化物的水平，从而诱导癌变。它还可能通过将组蛋白去乙酰化酶1-DNA甲基转移酶1复合物与CYP1A1启动子染色质交联，从而抑制组蛋白修饰，导致转录抑制。铬可能通过修饰金属调节转录因子1来增加自身的毒性，从而抑制锌诱导的金属硫蛋白转录。(A12, L16, A34, A35, A36)

Trivalent chromium may also form complexes with peptides, proteins, and DNA, resulting in DNA-protein crosslinks, DNA strand breaks, DNA-DNA interstrand crosslinks, chromium-DNA adducts, chromosomal aberrations and alterations in cellular signaling pathways. It has been shown to induce carcinogenesis by overstimulating cellular regulatory pathways and increasing peroxide levels by activating certain mitogen-activated protein kinases. It can also cause transcriptional repression by cross-linking histone deacetylase 1-DNA methyltransferase 1 complexes to CYP1A1 promoter chromatin, inhibiting histone modification. Chromium may increase its own toxicity by modifying metal regulatory transcription factor 1, causing the inhibition of zinc-induced metallothionein transcription. (A12, L16, A34, A35, A36)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

3, 其对人类致癌性无法分类。

3, not classifiable as to its carcinogenicity to humans. (L135)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

三价铬的毒性不高。它可能被氧化成六价铬，这是一种已知的致癌物质。六价铬还被证明会影响生殖和发育。（A12）

Chromium in its trivalent state is not very toxic. It may be oxidized to hexavalent chromium, a known carcinogen. Hexavalent chromium has also been shown to affect reproduction and development. (A12)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L16）；吸入（L16）；皮肤给药（L16）

Oral (L16) ; inhalation (L16) ; dermal (L16)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

三价铬的毒性并不大，但它可能会被氧化成六价铬。吸入六价铬会对鼻粘膜造成刺激，引发鼻溃疡、流鼻涕以及呼吸问题，如哮喘、咳嗽、气短或喘鸣。摄入六价铬会导致胃和小肠的刺激和溃疡，以及贫血。皮肤接触可能导致皮肤溃疡。

Chromium in its trivalent state is not very toxic, but it may be oxidized to hexavalent chromium. Breathing hexavalent chromium can cause irritation to the lining of the nose, nose ulcers, runny nose, and breathing problems, such as asthma, cough, shortness of breath, or wheezing. Ingestion of hexavalent chromium causes irritation and ulcers in the stomach and small intestine, as well as anemia. Skin contact can cause skin ulcers. (L16)

来源:Toxin and Toxin Target Database (T3DB)

反应信息

• 作为反应物：
  描述：

  N,N-dimethylaminomethylferrocene 、 NH4-reineckate 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Gaponik, P. N.; Lesnikovich, A. I.; Orlik, Yu. G., Zhurnal Obshchei Khimii, 1978, vol. 48, p. 1076 - 1077

  摘要：

  DOI：

文献信息

• A spectroscopic study of bis(η6-arene)iron(II) salts
  作者：S. Abdul-Rahman、A. Houlton、R.M.G. Roberts、J. Silver

  DOI：10.1016/0022-328x(89)88096-9

  日期：1989.1

  A number of bis(η6-arene)iron(II) salts have been synthesised from the following ligands: benzene, toluene, ethylbenzene, ortho, meta and para xylenes, mesitylene, 1,2,3,4-tetramethylbenzene, 1,2,3,5-tetramethylbenzen, 1,2,4,5-tetramethylbenzene, pentamethylbenzene, and hexamethylbenzene. The stabilities of these complexes in solution vary considerably both with solvent basicity and the degree of alkyl

  一些双（η 6 -arene）铁（II）盐已被从下面的配位体合成：苯，甲苯，乙苯，邻，间和对位二甲苯，均三甲苯，1,2,3,4-四甲基苯，1， 2,3,5-四甲基苯，1,2,4,5-四甲基苯，五甲基苯和六甲基苯。这些络合物在溶液中的稳定性随溶剂碱性和烷基取代度的不同而有很大差异。报告了1 H和13 C NMR数据。根据对中心铁原子的d z 2电子的屏蔽，讨论了所观察到的配体13 C信号的大高场位移。13对于各种夹心复合物，包括在本工作中讨论的那些，C位移与相关碳原子上的总电荷密度合理地相关。呈现了57个FeMössbauer数据；四极分裂随配体上甲基取代基的数量系统增加。这些变化是根据金属基e 2和配体基e 1轨道的电子种群的不平衡来解释的。
• Ilan, Yigal; Taube, Henry, Inorganic Chemistry, 1983, vol. 22, # 11, p. 1655 - 1664
  作者：Ilan, Yigal、Taube, Henry

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Cr: Org.Verb., 1.6.2.2.1, page 357 - 362
  作者：

  DOI：——

  日期：——
• Gmelin Handbuch der Anorganischen Chemie, Gmelin Handbook: Fe: Org.Verb.A4, 5.1.4.1.3.2.4, page 48 - 52
  作者：

  DOI：——

  日期：——
• Hein, F., Berichte der Deutschen Chemischen Gesellschaft, 1921, vol. 54, p. 2727 - 2744
  作者：Hein, F.

  DOI：——

  日期：——