1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate

• 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: 1-O-dodecyl 2-O-[(2R,3S)-3-ethyl-2-propylhexyl] benzene-1,2-dicarboxylate
• 化学式: C₃₁H₅₂O₄
• 分子量: 488.7
• InChiKey: JOHNPRHIYSPRSW-SVBPBHIXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  11.9
• 重原子数：
  35
• 可旋转键数：
  23
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.74
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

ADMET

代谢

邻苯二甲酸酯首先被水解为其单酯衍生物。一旦形成，单酯衍生物可以在体内进一步水解为邻苯二甲酸或与葡萄糖醛酸结合，这两种物质随后都可以被排出体外。单酯中的末端或倒数第二个碳原子也可以被氧化成醇，这种醇可以原样排出，或者首先被氧化成醛、酮或羧酸。单酯和氧化代谢物通过尿液和粪便排出体外。（A2884）

Phthalate esters are first hydrolyzed to their monoester derivative. Once formed, the monoester derivative can be further hydrolyzed in vivo to phthalic acid or conjugated to glucuronide, both of which can then be excreted. The terminal or next-to-last carbon atom in the monoester can also be oxidized to an alcohol, which can be excreted as is or first oxidized to an aldehyde, ketone, or carboxylic acid. The monoester and oxidative metabolites are excreted in the urine and faeces. (A2884)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

邻苯二甲酸酯类是内分泌干扰物。它们会降低胎儿睾丸的睾酮生产，并通过降低mRNA表达来减少类固醇生成基因的表达。一些邻苯二甲酸酯还被证明可以减少胰岛素样肽3（insl3）的表达，这是由莱迪希细胞分泌的一种重要激素，对胎儿发育中的阴囊韧带至关重要。动物研究显示，这些效应会干扰生殖发育，并可能导致受影响的幼崽出现多种畸形。(A2883)

Phthalate esters are endocrine disruptors. They decrease foetal testis testosterone production and reduce the expression of steroidogenic genes by decreasing mRNA expression. Some phthalates have also been shown to reduce the expression of insulin-like peptide 3 (insl3), an important hormone secreted by the Leydig cell necessary for development of the gubernacular ligament. Animal studies have shown that these effects disrupt reproductive development and can cause a number of malformations in affected young. (A2883)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 致癌物分类

对人类不具有致癌性（未被国际癌症研究机构IARC列名）。

No indication of carcinogenicity to humans (not listed by IARC).

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 健康影响

邻苯二甲酸酯类是内分泌干扰物。动物研究显示它们会干扰生殖发育，并可能导致受影响的幼体出现多种畸形，例如会阴距缩短（AGD）、隐睾、尿道下裂以及生育能力降低。与邻苯二甲酸酯相关的一组效果被称为“邻苯二甲酸酯综合症”。(A2883)

Phthalate esters are endocrine disruptors. Animal studies have shown that they disrupt reproductive development and can cause a number of malformations in affected young, such as reduced anogenital distance (AGD), cryptorchidism, hypospadias, and reduced fertility. The combination of effects associated with phthalates is called 'phthalate syndrome’. (A2883)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

口服（L1903）；吸入（L1903）；皮肤给药（L1903）

Oral (L1903) ; inhalation (L1903) ; dermal (L1903)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

邻苯二甲酸酯类是内分泌干扰物，能够引起一系列发育畸形，统称为“邻苯二甲酸酯综合症”。

Phthalate esters are endocrine disruptors and can cause a number of developmental malformations termed 'phthalate syndrome'. (A2883)

来源:Toxin and Toxin Target Database (T3DB)