1-丙酮,3-苯基-1-(2-喹[口噁]啉基<对二氮萘基>)- | 51892-60-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机碳酸及其衍生物
• 中文名称: 1-丙酮,3-苯基-1-(2-喹[口噁]啉基&lt对二氮萘基&gt)-
• 中文别名: N-丁基-N-乙基-1-(丙基亚磺酰)-甲酰胺
• 英文名称: pebulate sulphoxide
• 英文别名: Formamide, N-butyl-N-ethyl-1-(propylsulfinyl)-；N-butyl-N-ethyl-1-propylsulfinylformamide
• CAS: 51892-60-5
• 化学式: C₁₀H₂₁NO₂S
• 分子量: 219.348
• InChiKey: CLVBKBBNAPWYIO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  14
• 可旋转键数：
  7
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.9
• 拓扑面积：
  56.6
• 氢给体数：
  0
• 氢受体数：
  3

ADMET

代谢

一般来说，硫代氨基甲酸盐可以通过皮肤、粘膜以及呼吸和消化系统被吸收。它们主要通过呼出气体和尿液迅速排出体外。哺乳动物中硫代氨基甲酸盐的代谢主要有两条途径。一是通过亚砜化并与谷胱甘肽结合。结合产物随后裂解为半胱氨酸衍生物，该衍生物被代谢为巯基尿酸化合物。第二条途径是硫原子的氧化形成亚砜，然后进一步氧化为砜，或者是羟基化成为能够进入碳代谢池的化合物。

As a general rule, thiocarbamates can be absorbed via the skin, mucous membranes, and the respiratory and gastrointestinal tracts. They are eliminated quite rapidly, mainly via expired air and urine. Two major pathways exist for the metabolism of thiocarbamates in mammals. One is via sulfoxidation and conjugation with glutathione. The conjugation product is then cleaved to a cysteine derivative, which is metabolized to a mercapturic acid compound. The second route is oxidation of the sulfur to a sulfoxide, which is then oxidized to a sulfone, or hydroxylation to compounds that enter the carbon metabolic pool.

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 毒性总结

一些硫代氨基甲酸盐（EPTC、 Molinate、 Pebulate和Cycloate）具有共同的毒性机制，即抑制乙酰胆碱酯酶。乙酰胆碱酯酶抑制剂抑制乙酰胆碱酯酶的作用。由于乙酰胆碱酯酶具有基本功能，干扰乙酰胆碱酯酶作用的化学物质是强效的神经毒素，即使在低剂量下也会导致过度流涎和流泪。头痛、流涎、恶心、呕吐、腹痛和腹泻在高剂量暴露时常常很明显。乙酰胆碱酯酶分解神经递质乙酰胆碱，后者在神经和肌肉接头处释放，以便让肌肉或器官放松。乙酰胆碱酯酶抑制的结果是乙酰胆碱积聚并继续发挥作用，使得任何神经冲动持续传递，肌肉收缩不会停止。

Some thiocarbamates (EPTC, Molinate, Pebulate, and Cycloate) share a common mechanism of toxicity, i.e. the inhibition of acetylcholinesterase. An acetylcholinesterase inhibitor suppresses the action of acetylcholine esterase. Because of its essential function, chemicals that interfere with the action of acetylcholine esterase are potent neurotoxins, causing excessive salivation and eye-watering in low doses. Headache, salivation, nausea, vomiting, abdominal pain and diarrhea are often prominent at higher levels of exposure. Acetylcholine esterase breaks down the neurotransmitter acetylcholine, which is released at nerve and muscle junctions, in order to allow the muscle or organ to relax. The result of acetylcholine esterase inhibition is that acetylcholine builds up and continues to act so that any nerve impulses are continually transmitted and muscle contractions do not stop.

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

关于硫代氨基甲酸酯对人的影响的数据很稀缺。然而，在农业工人中观察到了刺激和敏感化的案例。一些硫代氨基甲酸酯，例如 Molinate，对精子形态有影响，从而影响繁殖。但是，没有观察到致畸作用。致突变性研究的结果显示，含有二氯丙烯基团的硫代氨基甲酸酯具有高度致突变性。一些硫代氨基甲酸酯是乙酰胆碱酯酶抑制剂。急性暴露于胆碱酯酶抑制剂可能会导致胆碱能危象，其特征是严重的恶心/呕吐、流涎、出汗、心动过缓、低血压、崩溃和抽搐。肌无力可能会增加，如果呼吸肌肉受到影响，可能会导致死亡。

Data concerning the effects of thiocarbamates on man are scarce. However, cases of irritation and sensitization have been observed among agricultural workers. Some thiocarbamates, e.g., molinate, have an effect on sperm morphology and, consequently, on reproduction. However, no teratogenic effects have been observed. The results of mutagenicity studies have shown that thiocarbamates containing dichloroallyl groups are highly mutagenic. Some thiocarbamates are acetylcholine esterase inhibitors. Acute exposure to cholinesterase inhibitors can cause a cholinergic crisis characterized by severe nausea/vomiting, salivation, sweating, bradycardia, hypotension, collapse, and convulsions. Increasing muscle weakness is a possibility and may result in death if respiratory muscles are involved.

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 暴露途径

吸入 (L793)；口服 (L793)；皮肤给药 (L793)

Inhalation (L793) ; oral (L793); dermal (L793)

来源:Toxin and Toxin Target Database (T3DB)

毒理性

• 症状

与有机磷化合物一样，症状和体征基于过度的胆碱能刺激。与有机磷中毒不同，氨基甲酸酯中毒的持续时间往往较短，因为神经组织乙酰胆碱酯酶的抑制作用是可逆的，且氨基甲酸酯的代谢速度更快。肌肉无力、眩晕、出汗和轻微的身体不适是常见的早期症状。头痛、流涎、恶心、呕吐、腹痛和腹泻在较高暴露水平时常常更为明显。瞳孔收缩伴视力模糊、不协调、肌肉抽搐和言语不清也有报道。(L795)

As with organophosphates, the signs and symptoms are based on excessive cholinergic stimulation. Unlike organophosphate poisoning, carbamate poisonings tend to be of shorter duration because the inhibition of nervous tissue acetylcholinesterase is reversible, and carbamates are more rapidly metabolized. Muscle weakness, dizziness, sweating and slight body discomfort are commonly reported early symptoms. Headache, salivation, nausea, vomiting, abdominal pain and diarrhea are often prominent at higher levels of exposure. Contraction of the pupils with blurred vision, incoordination, muscle twitching and slurred speech have been reported. (L795)

来源:Toxin and Toxin Target Database (T3DB)

安全信息

• 海关编码：
  2930909090

文献信息

• US4081468A
  申请人：——

  公开号：US4081468A

  公开（公告）日：1978-03-28
• US4117010A
  申请人：——

  公开号：US4117010A

  公开（公告）日：1978-09-26