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Tetradecyl hydrogen sulfate (ester)

HCID 8771
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Basic information

CAS
300-52-7
Standard SMILES
CCCCC(CC)CCC(CC(C)C)OS(=O)(=O)O
InChIKey
GROJOWHVXQYQGN-UHFFFAOYSA-N
Molecular formula
C14H30O4S
Average molar mass
294.45 g/mol
Monoisotopic mass
294.18648061

Overview

Tetradecyl sulfonic acid is an alkyl sulfate that is the mono-7-ethyl-2-methylundecan-4-yl ester of sulfuric acid. It is a conjugate acid of a tetradecyl sulfate.

Names & identifiers

Preferred name
Tetradecyl hydrogen sulfate (ester)
IUPAC
(7-ethyl-2-methylundecan-4-yl) hydrogen sulfate

Names & synonyms

Tetradecyl hydrogen sulfate (ester)tetradecyl hydrogen sulfate7-Ethyl-2-methyl-4-undecanol sulfatetetradecyl sulfonic acidUNII-6326W0DRHY6326W0DRHYCHEBI:75275TETRADECYL HYDROGEN SULPHATE (ESTER)7-ethyl-2-methyl-4-undecyl hydrogen sulfate7-ETHYL-2-METHYL-4-UNDECANOL SULPHATERefChem:56117300-52-7
Show more names
7-ethyl-2-methylundecan-4-yl hydrogen sulfate(7-ethyl-2-methylundecan-4-yl) hydrogen sulfateSCHEMBL2369664CHEMBL1201345DTXSID7047015GROJOWHVXQYQGN-UHFFFAOYSA-NEBC-26497DB11328

Database identifiers

CAS
300-52-7
PubChem CID
8771
DTXSID
DTXSID7047015
ChEMBL
CHEMBL1201345
ChEBI
CHEBI:75275
UNII
6326W0DRHY

Properties

Computed structural properties

XLogP
5.1
Topological polar surface area
72 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
4
Rotatable bonds
11
Heavy atoms
19
Formal charge
0
Complexity
306

Experimental & physicochemical properties

Collision Cross Section175.2 Ų [M-H]- [CCS Type: DT; Buffer gas: N2; Ionization: ESI-; Dataset: TOXCAST; Source Identifier: DTXSID3041530]

Chemistry & industry

Pharmacology

Pharmacodynamics · 1 item

Telangiectasias or varicose veins occur in about 33% of adult women and about 15% of adult men. Sclerotherapy with sotradecol is widely used in the treatment of varicose veins. Sotradecol (sodium tetradecyl sulfate injection) is a sclerosing agent. Intravenous (IV) injection of this agent causes blood vessel intima inflammation and thrombus formation. This normally occludes the injected vein, leading to a series of events. Subsequent formation of fibrous tissue results in partial or complete vein obliteration that may be temporary or permanent.

Mechanism of Action · 1 item

When injected directly into a vein, sodium tetradecyl sulfate causes intimal inflammation and venous thrombus formation, which then results in occlusion of the vein. Following this sequence of events, fibrous tissue forms and causes partial to complete obliteration of the vein, which may be temporary or permanent. An important role of this drug, as well as other sclerosing agents, is to control active hemorrhage and encourage hemostasis. This may be due to the esophageal and vascular smooth muscle spasm induced by the sclerosing agent. During acute and active bleeding, the sodium tetradecyl sulfate injected directly into the esophageal varices may dissipate rapidly, as the varices have a much higher blood volume/flow rate and no functioning valves. The mechanical compression effect of submucosal edema, created by the injection of sclerosing agents, may also be responsible for acute hemostasis.

Absorption, Distribution and Excretion · 2 items

After an intravenously administered radiolabelled dose, 70% of the drug was recovered in the urine of rats within 24 hours post-dosing. At the end of the 72 hour post-dose period, 73.5% of the radiolabel had been recovered from the urine and 18.2% recovered from the faeces.

In humans, a large proportion (75%) of an injected dose of radiolabelled 3% sodium tetradecyl sulfate rapidly disappeared from the empty varicose vein injection site into communicating blood vessels with rapid entry into the deep veins of the calf. In rats, at 72 hours after intravenous dosing of radiolabelled sodium tetradecyl sulfate, tissue levels of radiolabelled matter found in sample tissues (liver, kidney, lipid and skeletal muscle) were measured as very low. Although there was some evidence of radiolabel associated with the injection site, the levels were negligible.

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