1,4-비스(2-에틸헥실)2-설포숙시네이트

Docusate

HCID 11339

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

DOCUSATEDocusate hydrogen10041-19-7Spolion 8DioctoDioctylsulfosuccinsaeureDocusatesDIOCTYLSULFOSUCCINATEM7P27195AGDTXSID1044279Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC]
이름 더 보기
1,4-비스(2-에틸헥실)2-설포숙시네이트Dioctyl Sulfosuccinic AcidBis(2-ethylhexyl)sulfosuccinateBIS(2-ETHYLHEXYL)SULPHOSUCCINATE1,4-bis(2-ethylhexyl) 2-sulphosuccinateSULPHOSUCCINICACID,BIS(2-ETHYLHEXYL)ESTERSulfosuccinic acid 1,4-bis(2-ethylhexyl) esterButanedioic acid,sulfo-,1,4-bis(2-ethylhexyl)esterButanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester
1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure (IUPAC)DocQLaceSulfosuccinate, DioctylRefChem:55059DTXCID90242791,4-bis(2-ethylhexoxy)-1-oxo-4-oxoniumylidenebutane-2-sulfonate233-124-0DIOCTYL SULFOSUCCINATE

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

실험 및 물리화학적 성질

Chemical Classes · 2건

Other Uses -> Emulsifiers/Surfactants

Industrial compound

DrugsPharmaceuticals
LipidsFatty Acyls [FA] -> Fatty esters [FA07] -> Wax monoesters [FA0701]
SolubilitySoluble
Human DrugsBreast Feeding; Lactation; Milk, Human; Gastrointestinal Agents; Laxatives; Surface-Active Agents
Melting Point153-157

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

Regulatory InformationChemical: Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester
Hazards SummaryNo evidence of teratogenicity in rats or humans; One case report of hypomagnesemia associated with maternal excessive/chronic use of laxatives by the mother; [REPROTOX] See Docusate sodium.

독성 정보

Hepatotoxicity · 1건

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 · 1건

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 · 1건

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 · 5건

Drug-Induced Liver Injury Severity and Toxicity (DILIst)

Docusate

DILI Negative

oral

DOI:10.1016/j.drudis.2019.09.022

Effects During Pregnancy and Lactation◉ Summary of Use during Lactation

안전 데이터

tsca
TSCA listed

화학 및 산업

약리 정보

Pharmacodynamics · 1건

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 · 1건

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 · 1건

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 · 2건

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 · 2건

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

General Manufacturing InformationButanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester: ACTIVE

응용 분야

용도Stool softener.

공급사1 곳

陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]

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