Disodium;5-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: Disodium;5-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
• 英文别名: disodium;5-[[2-methyl-4-[3-methyl-4-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]phenyl]phenyl]diazenyl]-6-oxido-4-sulfonaphthalene-2-sulfonate
• 化学式: C37H28N4Na2O10S3
• 分子量: 830.8
• InChiKey: HNBQFKZSMFFZQY-UHFFFAOYSA-L

计算性质

• 辛醇/水分配系数(LogP)：
  2.55
• 重原子数：
  56
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  253
• 氢给体数：
  1
• 氢受体数：
  14

ADMET

毒理性

• 致癌性证据

评估：对于CI酸性红114在人类中的致癌性，证据不足。对于CI酸性红114在实验动物中的致癌性，证据充分。总体评估：CI酸性红114可能对人类具有致癌性（2B组）。

Evaluation: There is inadequate evidence in humans for the carcinogenicity of CI Acid Red 114. There is sufficient evidence in experimental animals for the carcinogenicity of CI Acid Red 114. Overall evaluation: CI Acid Red 114 is possibly carcinogenic to humans (Group 2B).

来源:Hazardous Substances Data Bank (HSDB)

毒理性

• 致癌物分类

国际癌症研究机构致癌物：CI 酸性红 114

IARC Carcinogenic Agent:CI Acid Red 114

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构（IARC）致癌物分类：2B组：可能对人类致癌

IARC Carcinogenic Classes:Group 2B: Possibly carcinogenic to humans

来源:International Agency for Research on Cancer (IARC)

毒理性

• 致癌物分类

国际癌症研究机构专著：第57卷（1993年）：美发师和理发师的职业暴露及个人使用染发剂；一些染发剂、化妆品着色剂、工业染料和芳香胺

IARC Monographs:Volume 57: (1993) Occupational Exposures of Hairdressers and Barbers and Personal Use of Hair Colourants; Some Hair Dyes, Cosmetic Colourants, Industrial Dyestuffs and Aromatic Amines

来源:International Agency for Research on Cancer (IARC)

毒理性

• 副作用

职业性肝毒素 - 第二性肝毒素：在职业环境中的毒性效应潜力是基于人类摄入或动物实验的中毒案例。

Occupational hepatotoxin - Secondary hepatotoxins: the potential for toxic effect in the occupational setting is based on cases of poisoning by human ingestion or animal experimentation.

来源:Haz-Map, Information on Hazardous Chemicals and Occupational Diseases

吸收、分配和排泄

CI 酸性红 114（每千克 100 毫克）含有少于 1% 的 3,3'-二甲基联苯胺作为杂质，一次性掺入饮食中给予两只体重为 15 公斤的雌性杂种狗，并分析了 48 小时内的尿液中的 3,3'-二甲基联苯胺，这是潜在的代谢产物。发现排泄量为给予的染料剂量的 0.04%，这超过了从杂质水平预期的量；对氨基苯基对甲苯磺酸盐也被识别为尿液中的代谢物。同样的 CI 酸性红 114 剂量也一次性通过胃插管给予四只雄性 Sprague-Dawley 大鼠；72 小时后，只有 0.01% 的剂量可以被识别为 3,3'-二甲基联苯胺。

CI Acid Red 114 (100 mg/kg) containing less than 1% 3,3'-dimethylbenzidine as an impurity was administered once in the diet to two female mongrel dogs weighing 15 kg, and 48-hr urine was analyzed for 3,3' -dimethylbenzidine, the potential metabolic product. Excretion was found to be 0.04% of the dose of dye administered, which is in excess of what would be expected from the level of impurity; para-aminophenyl-paratoluenesulfonate was also identified as a urinary metabolite. The same dose of CI Acid Red 114 was also administered once to four male Sprague- Dawley rats by intragastric intubation; after 72 hr, only 0.01 % of the dose could be identified as 3,3'-dimethylbenzidine.

来源:Hazardous Substances Data Bank (HSDB)

表征谱图