기본 정보
- CAS
10041-19-7- 표준 SMILES
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O- InChIKey
HNSDLXPSAYFUHK-UHFFFAOYSA-N- 분자식
- C20H38O7S
- 평균 분자량
- 422.6 g/mol
- 단동위원소 질량
- 422.23382456
개요
1,4-bis(2-ethylhexyl) sulfosuccinate is an organosulfonic acid and a diester.
이름 및 식별자
- 우선 이름
- Docusate
- IUPAC
- 1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid
- 현지명
- 1,4-비스(2-에틸헥실)2-설포숙시네이트
- 영어명
- 1,4-bis(2-ethylhexyl) 2-sulphosuccinate
- 분자식
- C20H38O7S
- 분자량
- 422.58
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
10041-19-7- PubChem CID
- 11339
- DTXSID
DTXSID1044279- ChEMBL
CHEMBL1477036- ChEBI
CHEBI:534- UNII
- M7P27195AG
- EC Number
- 233-124-0
- Nikkaji
- J8.977J
물성
구조 계산 물성
- XLogP
- 5.1
- 극성 표면적
- 115 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 7
- 회전 가능 결합 수
- 18
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 539
실험 및 물리화학적 성질
Chemical Classes
Other Uses -> Emulsifiers/Surfactants
Industrial compound
물리화학적 성질
- 밀도
- 1.096 · 1.096±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.08 · 0.08±0.50(Predicted)
- EPA
- 1 · Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester (10041-19-7)
안전 및 규제
유해성 정보
독성 정보
Hepatotoxicity
Docusate has not been linked to elevations in serum enzyme levels during treatment, although there have been few published studies of its effects of liver tests. There have been no cases of clinically apparent liver injury attributable to docusate published in the literature and, thus, significant liver injury from docusate must be exceedingly rare, if it occurs at all.
Adverse Effects
The adverse effects of docusate are generally mild. Anorexia, diarrhea, and vomiting are usually associated with excess doses of docusate medication. Some people may experience abdominal cramping or, rarely, develop a rash as adverse reactions to docusate.
Toxicity Summary
Docusate has a well-documented safety and tolerability profile and has been in use in the United States since the 1950s. Animal studies have demonstrated that docusate sodium ear drops can cause significant ototoxicity. Therefore, docusate ear drops should be avoided in patients with tympanic membrane perforation.
Drug Induced Liver Injury
Drug-Induced Liver Injury Severity and Toxicity (DILIst)
Docusate
DILI Negative
oral
DOI:10.1016/j.drudis.2019.09.022
안전 데이터
- tsca
- TSCA listed
화학 및 산업
약리 정보
Pharmacodynamics
Docusate sodium is a laxative and an anionic detergent that supposedly promotes incorporation of water and fats into stool through a reduction in surface tension, resulting in softer fecal mass. Docusate's onset of action is 6-72 hours orally and 2-15 minutes rectally. The effects of docusate are thought to be exerted locally in the jejunum.
Mechanism of Action
Recent studies suggest that docusate's mechanism of action is due largely to it's surfactant effect in the intestines, which allow fat and water into the feces to soften the stool. Docusate’s mechanism of action was investigated in 1985 on healthy patients. Docusate was added directly to the jejunum based on calculated concentrations of docusate in the jejunum. At this concentration, there was an increase in secretion of water, sodium, chloride, and potassium as well as a decrease in absorption of glucose and bicarbonate. Based on in vitro data, the authors suggested this effect was due to an increase in intracellular cyclic AMP either directly through docusate or E series prostaglandins.
MeSH Pharmacological Classification
Agents that modify interfacial tension of water; usually substances that have one lipophilic and one hydrophilic group in the molecule; includes soaps, detergents, emulsifiers, dispersing and wetting agents, and several groups of antiseptics.
Absorption, Distribution and Excretion
Docusate is not absorbed systemically. As the actions of docusate are local and it is not absorbed, the pharmacokinetic parameters are not available.
If docusate is systemically absorbed, it undergoes biliary excretion.
용도 및 제조
Uses
Surfactant, wetting agent, and solubilizer used in drugs, cosmetics, and foods; Has been used as a laxative and cerumenolytic; [ChemIDplus]
Use (kg; approx.) in Germany (2009): >100
응용 분야
용도Stool softener.
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