ContaminantDB: Dodecylsulfate

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

Record Information

Version

1.0

Creation Date

2016-05-25 03:41:54 UTC

Update Date

2016-10-28 10:04:32 UTC

Accession Number

CHEM021590

Identification

Common Name

Dodecylsulfate

Class

Small Molecule

Description

Contaminant Sources

Suspected Compounds – Schymanski Project

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Dodecyl sulfuric acid	Generator
Dodecyl sulphate	Generator
Dodecyl sulphuric acid	Generator
Dodecyl sulfate, barium salt	MeSH
Dodecyl sulfate, cadmium salt	MeSH
Dodecyl sulfate, lithium salt	MeSH
Magnesium dodecyl sulfate	MeSH
Dodecyl sulfate, calcium salt	MeSH
Dodecyl sulfate, cobalt (+2) salt	MeSH
Dodecyl sulfate, nickel (+2) salt	MeSH
Dodecyl sulfate, thallium (+1) salt	MeSH
Dodecyl sulfate, zinc salt (2:1)	MeSH
Potassium dodecyl sulfate	MeSH
Ammonium dodecyl sulfate	MeSH
Ammonium lauryl sulfate	MeSH
Dodecyl sulfate, lead (+2) salt	MeSH
Dodecyl sulfate, magnesium, sodium salt (4:1:2)	MeSH
Dodecyl sulfate, strontium salt	MeSH
Lithium dodecyl sulfate	MeSH
Lithium lauryl sulfate	MeSH
Magnesium lauryl sulfate	MeSH
Dodecyl sulfate, magnesium salt	MeSH
Dodecyl sulfate, cesium salt	MeSH
Dodecyl sulfate, manganese salt	MeSH
Dodecyl sulfate, rubidium salt	MeSH
Laurylsulfate	MeSH
Dodecyl sulfate, copper (+2) salt	MeSH
Dodecyl sulfate, silver (+1) salt	MeSH
Dodecyl sulfate, ammonium salt	MeSH
Dodecyl sulfate, potassium salt	MeSH
Lauryl sulfate	MeSH
Dodecyl sulfate, manganese (+2) salt	MeSH

Chemical Formula

C₁₂H₂₅O₄S

Average Molecular Mass

265.390 g/mol

Monoisotopic Mass

265.148 g/mol

CAS Registry Number

Not Available

IUPAC Name

dodecyl sulfate

Traditional Name

dodecyl sulfate

SMILES

CCCCCCCCCCCCOS([O-])(=O)=O

InChI Identifier

InChI=1S/C12H26O4S/c1-2-3-4-5-6-7-8-9-10-11-12-16-17(13,14)15/h2-12H2,1H3,(H,13,14,15)/p-1

InChI Key

MOTZDAYCYVMXPC-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
Organic anion
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

organosulfate oxoanion (CHEBI:23872 )
a small molecule (CPD-8876 )

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	0.013 g/L	ALOGPS
logP	3.75	ALOGPS
logP	4.42	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	-1.5	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.43 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	67.81 m³·mol⁻¹	ChemAxon
Polarizability	31.16 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0490000000-c18f80322ea2f6fee7fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2900000000-376493bdb7bfb1f059e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9300000000-43efb0eb35e5d80d0eec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-302bbdcfc4d73c8e0c9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-3970000000-ab13d56d9ee33092c27a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-067r-6900000000-5c6d2647f40aba74a696	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

Status	Value	Unit	Sample Location	Reference

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

23872

PubChem Compound ID

4329331

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

Dodecylsulfate (CHEM021590)

Structure for CHEM021590: Dodecylsulfate