ContaminantDB: Sulfuric acid, mono-C10-16-alkyl esters, sodium salts

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 04:26:57 UTC

Update Date

2016-11-09 01:14:57 UTC

Accession Number

CHEM014266

Identification

Common Name

Sulfuric acid, mono-C10-16-alkyl esters, sodium salts

Class

Small Molecule

Description

Sodium Tetradecyl Sulfate is only found in individuals that have used or taken this drug. It is an anionic surface-active agent used for its wetting properties in industry and used in medicine as an irritant and sclerosing agent for hemorrhoids and varicose veins. Sodium tetradecyl sulfate is a potent toxin for endothelial cells in that brief exposure to even low concentrations are effective in stripping endothelium over a considerable distance and exposing highly thrombogenic endothelium in the process. Diluted sodium tetradecyl sulfate is also able to induce a hypercoagulable state, possibly by selective inhibition of protein C, and can also promote platelet aggregation.

Contaminant Sources

HMDB Contaminants - Urine
HPV EPA Chemicals
OECD HPV Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium tetradecyl sulfuric acid	Generator
Sodium tetradecyl sulphate	Generator
Sodium tetradecyl sulphuric acid	Generator
Trombovar	HMDB
Sotradecol sodium	HMDB
Tergitol 4	HMDB
Sulfate, sodium tetradecyl	HMDB
Tetradecyl sulfate, sodium	HMDB
Trombavar	HMDB
(Tetradecyloxy)sulfonate	Generator
(Tetradecyloxy)sulphonate	Generator
(Tetradecyloxy)sulphonic acid	Generator

Chemical Formula

C₁₄H₂₉NaO₄S

Average Molecular Mass

316.432 g/mol

Monoisotopic Mass

316.168 g/mol

CAS Registry Number

68585-47-7

IUPAC Name

(tetradecyloxy)sulfonic acid

Traditional Name

STDS

SMILES

[Na+].CCCCCCCCCCCCCCOS([O-])(=O)=O

InChI Identifier

InChI=1S/C14H30O4S.Na/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-19(15,16)17;/h2-14H2,1H3,(H,15,16,17);/q;+1/p-1

InChI Key

UPUIQOIQVMNQAP-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as sulfuric acid monoesters. These are organic compounds containing the sulfuric acid monoester functional group, with the generic structure ROS(O)(=O)=O, (R=organyl group).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfuric acids and derivatives

Sub Class

Sulfuric acid esters

Direct Parent

Sulfuric acid monoesters

Alternative Parents

Substituents

Alkyl sulfate
Sulfate-ester
Sulfuric acid monoester
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0026 g/L	ALOGPS
logP	2.59	ALOGPS
logP	5.31	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	63.6 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	78.14 m³·mol⁻¹	ChemAxon
Polarizability	35.74 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-03dl-7930000000-753cfd9cf991dfa96ad1	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-95161c933677611877b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-c50c7d7fcdefa2e4f31e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0006-0090000000-db93b96a053a9e276d3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-1690000000-12dbd28e31b2434d13a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-2900000000-2b4ec428214ca6e1f734	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9700000000-22013384c24cfd5d10e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1090000000-f20a84ec38e8717aa6ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-6390000000-dbf86faa8ed058d7601b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001j-9310000000-5216dd504a3c088968ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-0da4f1b613db2e3df2a0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0007-4090000000-c1b447445701596da8e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9000000000-b3f499d254a2cf7d90b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-3790000000-1cc495150dbed09bff1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0592-9400000000-a0b557972070eea952ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a59-9300000000-379c86e5bc3959f30bd0	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0014607

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Sodium tetradecyl sulfate

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

5248

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Sulfuric acid, mono-C10-16-alkyl esters, sodium salts (CHEM014266)

Structure for CHEM014266: Sulfuric acid, mono-C10-16-alkyl esters, sodium salts