1,2,4-三溴-5-(2,4-二溴苯基)苯 | 81397-99-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 1,2,4-三溴-5-(2,4-二溴苯基)苯
• 中文别名: 2,2',4,4',5-五溴联苯基
• 英文名称: 1,1'-Biphenyl, 2,2',4,4',5-pentabromo-
• 英文别名: 1,2,4-tribromo-5-(2,4-dibromophenyl)benzene
• CAS: 81397-99-1
• 化学式: C₁₂H₅Br₅
• 分子量: 548.7
• InChiKey: IZODQJZFOBNYSJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  7.1
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  0
• 氢给体数：
  0
• 氢受体数：
  0

ADMET

代谢

多溴联苯（PBBs）可以通过口服、吸入和皮肤途径被吸收。由于其亲脂性，多溴联苯，尤其是高度溴化的同类物，倾向于在富含脂质的组织中积累，如肝脏、脂肪组织、皮肤和母乳。某些多溴联苯化合物通过由phenobarbital诱导类型的细胞色素P-450催化的微囊膜单加氧酶系统进行代谢。代谢速率可能取决于溴取代模式。低溴含量的多溴联苯同类物转化为主要在尿液中排出的羟基衍生物。高度溴化的同类物要么被保留，要么在粪便中以未改变的形式排出。(L628)

PBBs can be absorbed via oral, inhalation, and dermal routes. Due to their lipophilic nature, PBBs, especially the highly brominated congeners, tend to accumulate in lipid-rich tissues such as the liver, adipose, skin, and breast milk. Certain PBB compounds are metabolized by the microsomal monooxygenase system catalyzed by cytochrome P-450 of the type induced by phenobarbital. The rate of metabolism may depends on the bromine substitution pattern. PBB congeners of low bromine content are transformed into hydroxylated derivatives that are predominately eliminated in the urine. Highly brominated congeners are either retained or excreted unchanged in the feces. (L628)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

多氯联苯（PBBs）的毒性机制因具体同系物而异。主要的相互作用被认为是涉及芳基烃受体（AhR）。PBBs与AhR结合并激活它，进而启动一系列基因的转录上调，影响生化途径和内分泌途径、细胞周期调节、形态发生、氧化应激反应以及各种其他过程。这导致PBBs特有的多种毒性反应。一些已知的诱导基因包括细胞色素P-450依赖性单加氧酶CYP1A1和CYP1A2。

The exact mechanism of toxicty of PBBs varies depending on the specific congener. The predominant interaction is believed to involve the aryl hydrocarbon receptor (AhR). PBBs bind to and activate the AhR, which in turn initiates the transcriptional upregulation of a number of genes, affecting biochemical and endocrine pathways, cell cycle regulation, morphogenesis, oxidative stress response, and various other processes. This results in the numerous toxic responses characteristic of PBBs. Some of the known induced genes include the cytochrome P-450-dependent monooxygenases CYP1A1 and CYP1A2. (L628)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

2A，可能对人类致癌。（L135）

2A, probably carcinogenic to humans. (L135)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

PBB暴露可能会导致体重减轻、皮肤问题（如痤疮）、神经和免疫系统的影响，以及对肝脏、肾脏和甲状腺的影响。

PBB exposure may cause weight loss, skin disorders (such as acne), nervous and immune systems effects, and effects on the liver, kidneys, and thyroid gland. (L628)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L628）；吸入（L628）；皮肤给药（L628）

Oral (L628) ; inhalation (L628) ; dermal (L628)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

PBB暴露的症状可能包括恶心、腹痛、食欲不振、关节痛、疲劳和虚弱。

Symptoms of PBB exposure may include nausea, abdominal pain, loss of appetite, joint pain, fatigue, and weakness. (L629)

来源:Toxin and Toxin Target Database (T3DB)