O-Ethyl-S-2,3,5,6-tetrachlorophenylxanthate | 68671-85-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: O-Ethyl-S-2,3,5,6-tetrachlorophenylxanthate
• 英文别名: O-ethyl (2,3,5,6-tetrachlorophenyl)sulfanylmethanethioate
• CAS: 68671-85-2
• 化学式: C₉H₆Cl₄OS₂
• 分子量: 336.09
• InChiKey: LTOGFDPGLUPSAO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.71
• 重原子数：
  16.0
• 可旋转键数：
  2.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  9.23
• 氢给体数：
  0.0
• 氢受体数：
  3.0

反应信息

• 作为反应物：
  描述：

  O-Ethyl-S-2,3,5,6-tetrachlorophenylxanthate 在 sodium hydroxide 、 碘 作用下， 以 二甲基亚砜 、 甲苯 为溶剂， 反应 20.0h， 生成 bis-(2,3,5,6-tetrachloro-phenyl)-disulfide
  参考文献：
  名称：

  Metabolism of 2,3,5,6-tetrachloronitrobenzene (tecnazene) in rat

  摘要：

  1. The metabolic fate of [U-C-14]-2,3,5,6-tetrachloronitrobenzene (tenazene) has been determined in the male and female rat following a single dose of 1 mg/kg and in surgically prepared, bile-duct-cannulated rats following a single oral dose of 135 mg/kg.2. Radioactivity in the female rat n as excreted mainly in urine (82%). The male rat, however, excreted approximately equal amounts of radioactivity in urine and faeces (the latter via bile).3. The principal metabolic pathway was conjugation with glutathione (GSH) and concomitant nitro-displacement. The GSH-conjugate and related metabolites were excreted in the bile and ultimately in the urine as the mercapturic acid conjugate. The cysteine conjugate underwent beta-lyase-mediated metabolism to yield a thiol that underwent subsequent methylation to the thioanisole foilowed by S-oxidation.4. A novel tetrachloromethyldisulphide metabolite was also formed.

  DOI：

  10.3109/00498259609046689
• 作为产物：
  描述：

  2,3,5,6-四氯苯胺 、 potassium ethyl xanthogenate 在 盐酸 、 水 、 sodium nitrite 作用下， 以 溶剂黄146 为溶剂， 生成 O-Ethyl-S-2,3,5,6-tetrachlorophenylxanthate
  参考文献：
  名称：

  Metabolism of 2,3,5,6-tetrachloronitrobenzene (tecnazene) in rat

  摘要：

  1. The metabolic fate of [U-C-14]-2,3,5,6-tetrachloronitrobenzene (tenazene) has been determined in the male and female rat following a single dose of 1 mg/kg and in surgically prepared, bile-duct-cannulated rats following a single oral dose of 135 mg/kg.2. Radioactivity in the female rat n as excreted mainly in urine (82%). The male rat, however, excreted approximately equal amounts of radioactivity in urine and faeces (the latter via bile).3. The principal metabolic pathway was conjugation with glutathione (GSH) and concomitant nitro-displacement. The GSH-conjugate and related metabolites were excreted in the bile and ultimately in the urine as the mercapturic acid conjugate. The cysteine conjugate underwent beta-lyase-mediated metabolism to yield a thiol that underwent subsequent methylation to the thioanisole foilowed by S-oxidation.4. A novel tetrachloromethyldisulphide metabolite was also formed.

  DOI：

  10.3109/00498259609046689

文献信息

• SCHWARTZ, H.;CHU, I.;VILLENEUVE, D. C.;BENOIT, F. M., CHEMOSPHERE, 16,(1987) N 10-12, 2467-2478
  作者：SCHWARTZ, H.、CHU, I.、VILLENEUVE, D. C.、BENOIT, F. M.

  DOI：——

  日期：——