2-スルホこはく酸1,4-ビス(2-エチルヘキシル)

Docusate

HCID 11339

基本情報

CAS
10041-19-7
標準SMILES
CCCCC(CC)COC(=O)CC(C(=O)OCC(CC)CCCC)S(=O)(=O)O
InChIKey
HNSDLXPSAYFUHK-UHFFFAOYSA-N
分子式
C20H38O7S
平均分子量
422.6 g/mol
単同位体質量
422.23382456

概要

1,4-bis(2-ethylhexyl) sulfosuccinate is an organosulfonic acid and a diester.

名称と識別子

優先名称
Docusate
IUPAC
1,4-bis(2-ethylhexoxy)-1,4-dioxobutane-2-sulfonic acid
現地名
2-スルホこはく酸1,4-ビス(2-エチルヘキシル)
英語名
1,4-bis(2-ethylhexyl) 2-sulphosuccinate
分子式
C20H38O7S
分子量
422.58

名称と別名

DOCUSATEDocusate hydrogen10041-19-7Spolion 8DioctoDioctylsulfosuccinsaeureDocusatesDIOCTYLSULFOSUCCINATEM7P27195AGDTXSID1044279Butanedioic acid, 2-sulfo-, 1,4-bis(2-ethylhexyl) ester1,4-Bis(2-ethylhexyloxy)-1,4-dioxo-2-butansulfonsaeure [IUPAC]
名称をさらに表示
スルホこはく酸1,4-ジ(2-エチルヘキシル)スルホこはく酸ビス(2-エチルヘキシル)水素ドクサート2-(ヒドロキシスルホニル)こはく酸ビス(2-エチルヘキシル)2-スルホブタン二酸1,4-ジ(2-エチルヘキシル)スルホこはく酸1,4-ビス(2-エチルヘキシル)2-スルホこはく酸1,4-ビス(2-エチルヘキシル)ジオクチルスルホサクシネート2-スルホブタン二酸1,4-ビス(2-エチルヘキシル)1,4-ビス[(2-エチルヘキシル)オキシ]-1,4-ジオキソブタン-2-スルホン酸ビス(2-エチルヘキシル)スルホスクシネート1,4-ビス(2-エチルヘキシルオキシ)-1,4-ジオキソブタン-2-スルホン酸Dioctyl 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

データベース識別子

CAS
10041-19-7
PubChem CID
11339
DTXSID
DTXSID1044279
ChEMBL
CHEMBL1477036
ChEBI
CHEBI:534
UNII
M7P27195AG
EC Number
233-124-0
Nikkaji
J8.977J

物性

構造計算による物性

XLogP
5.1
極性表面積
115 Ų
水素結合供与体数
1
水素結合受容体数
7
回転可能結合数
18
重原子数
28

実験および物理化学的性質

Chemical Classes · 2 件

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

物理化学的性質

比重(密度)
1.096 · 1.096±0.06 g/cm3(Predicted)
酸解離定数(Pka)
0.08 · 0.08±0.50(Predicted)
EPAの化学物質情報
1 · Butanedioic acid, sulfo-, 1,4-bis(2-ethylhexyl) ester (10041-19-7)

安全と法規制

危険有害性情報

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.

毒性情報

Hepatotoxicity · 1 件

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 · 1 件

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 · 1 件

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 · 5 件

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

安全データ

tsca
TSCA listed

化学と産業

薬理情報

Pharmacodynamics · 1 件

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 · 1 件

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 · 1 件

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 · 2 件

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.

用途と製造

Uses · 2 件

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

応用分野

使用Stool softener.

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関連反応

2 件

化合物ノート

読み込み中…

CAS 10041-19-7 Docusate (HCID 11339)|化工社