2,3,5-trichlorothioanisole | 98464-63-2

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2,3,5-trichlorothioanisole
• 英文别名: Benzene, 1,2,5-trichloro-3-(methylthio)-；1,2,5-trichloro-3-methylsulfanylbenzene
• CAS: 98464-63-2
• 化学式: C₇H₅Cl₃S
• 分子量: 227.542
• InChiKey: LXXQGAIMVUXFLF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  25.3
• 氢给体数：
  0
• 氢受体数：
  1

反应信息

• 作为反应物：
  描述：

  2,3,5-trichlorothioanisole 、 2,4,5-三氯苯胺 生成 5-methylthio-2,2',3,4',5',6-hexachlorobiphenyl
  参考文献：
  名称：

  Tissue Distribution of Methylsulfonyl Metabolites Derived from 2,2',4,5,5'-Penta- and 2,2',3,4',5',6-Hexachlorobiphenyls in Rats

  摘要：

  The time courses of fecal excretion and tissue distribution of metabolites derived from 2,2',4,5,5'-pentachlorobiphenyl (CB101) and 2,2',3,4',5',6-hexachlorobiphenyl (CB149) were investigated in male Wistar rats. The metabolism of both congeners involved primarily hydroxylation at the 3-position, and methylthiolation at the 4-position. Metabolites distributed in tissue were dominated by different ratios of 3- and 4-methylsulfonyl (MeSO2) metabolites. The 3-/4-MeSO2 metabolite ratios in liver and adipose tissue for both congeners were 0.41-0.61 at day 4, and then increased to 0.85-1.00 for up to day 42. In contrast, the ratios in lung were 0.03-0.04, and then decreased to 0.01. Compared to the unchanged PCBs at day 42, the distribution ratios of 3-MeSO2 metabolites were greater in the order of liver (0.46 for CB101 and 0.21 for CB149) > kidney > blood > lung > adipose tissue, whereas those of 4-MeSO2 metabolites were in the order of lung (9.50 for CB101 and 4.00 for CB149) > kidney > blood > liver > adipose tissue, indicating the different binding affinity of 3-MeSO2 metabolites in liver from that of 4-MeSO2 metabolites in lungs of rats. Furthermore, the structure-tissue affinity relationship for 3-MeSO2 metabolites was investigated, following the administration of II 3-MeSO2-PCB congeners to rats. The results indicated that the retention potential of 3-MeSO2 metabolites in the liver largely depends on the ortho-chlorine substitution in the biphenyl ring rather than the degree of chlorination.

  DOI：

  10.1007/s002449900498

文献信息

• SMALL MOLECULE INHIBITORS OF EBOLA AND LASSA FEVER VIRUSES AND METHODS OF USE
  申请人：President and Fellows of Harvard College

  公开号：US20210163454A1

  公开（公告）日：2021-06-03

  Disclosed herein are compounds having a structure of formula (I), compositions and methods useful for the treatment of a disease or infection, such as a viral infection (e.g., Ebola), cancer and obesity: wherein A is N or CR 8 ; Z is E is selected from optionally substituted alkyl, cycloalkyl, arylalkyl, cycloalkylalkyl, amino, alkoxy, cycloalkyloxy, and cycloalkylamino; R 1 is selected from optionally substituted aryl and heteroaryl, R 2 and R 3 are independently selected from H, deutero, optionally substituted alkyl, haloalkyl, or R 2 and R 3 , together with the carbon to which they are bound, combine to form a carbonyl; and R 8 is selected from H, deutero, halo, hydroxyl, cyano, amino, alkyl, alkoxy, carboxy, alkoxycarbonyl, and aminocarbonyl, provided that E is not
• Tissue Distribution of Methylsulfonyl Metabolites Derived from 2,2',4,5,5'-Penta- and 2,2',3,4',5',6-Hexachlorobiphenyls in Rats
  作者：K. Haraguchi、Y. Kato、R. Kimura、Y. Masuda

  DOI：10.1007/s002449900498

  日期：1999.7.1

  The time courses of fecal excretion and tissue distribution of metabolites derived from 2,2',4,5,5'-pentachlorobiphenyl (CB101) and 2,2',3,4',5',6-hexachlorobiphenyl (CB149) were investigated in male Wistar rats. The metabolism of both congeners involved primarily hydroxylation at the 3-position, and methylthiolation at the 4-position. Metabolites distributed in tissue were dominated by different ratios of 3- and 4-methylsulfonyl (MeSO2) metabolites. The 3-/4-MeSO2 metabolite ratios in liver and adipose tissue for both congeners were 0.41-0.61 at day 4, and then increased to 0.85-1.00 for up to day 42. In contrast, the ratios in lung were 0.03-0.04, and then decreased to 0.01. Compared to the unchanged PCBs at day 42, the distribution ratios of 3-MeSO2 metabolites were greater in the order of liver (0.46 for CB101 and 0.21 for CB149) > kidney > blood > lung > adipose tissue, whereas those of 4-MeSO2 metabolites were in the order of lung (9.50 for CB101 and 4.00 for CB149) > kidney > blood > liver > adipose tissue, indicating the different binding affinity of 3-MeSO2 metabolites in liver from that of 4-MeSO2 metabolites in lungs of rats. Furthermore, the structure-tissue affinity relationship for 3-MeSO2 metabolites was investigated, following the administration of II 3-MeSO2-PCB congeners to rats. The results indicated that the retention potential of 3-MeSO2 metabolites in the liver largely depends on the ortho-chlorine substitution in the biphenyl ring rather than the degree of chlorination.