ContaminantDB: 2-Hydroxyethanesulfonate

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:35:17 UTC

Update Date

2016-11-09 01:17:30 UTC

Accession Number

CHEM022448

Identification

Common Name

2-Hydroxyethanesulfonate

Class

Small Molecule

Description

An alkanesulfonic acid in which the sulfo group is directly linked to a 2-hydroxyethyl group.

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Hydroxyethane-1-sulfonic acid	ChEBI
2-Hydroxyethanesulfonic acid	ChEBI
2-Hydroxyethylsulfonic acid	ChEBI
beta-Hydroxyethanesulfonic acid	ChEBI
Isethionic acid	Kegg
Isethionate	Kegg
2-Hydroxyethane-1-sulfonate	Generator
2-Hydroxyethane-1-sulphonate	Generator
2-Hydroxyethane-1-sulphonic acid	Generator
2-Hydroxyethanesulphonate	Generator
2-Hydroxyethanesulphonic acid	Generator
2-Hydroxyethylsulfonate	Generator
2-Hydroxyethylsulphonate	Generator
2-Hydroxyethylsulphonic acid	Generator
b-Hydroxyethanesulfonate	Generator
b-Hydroxyethanesulfonic acid	Generator
b-Hydroxyethanesulphonate	Generator
b-Hydroxyethanesulphonic acid	Generator
beta-Hydroxyethanesulfonate	Generator
beta-Hydroxyethanesulphonate	Generator
beta-Hydroxyethanesulphonic acid	Generator
Β-hydroxyethanesulfonate	Generator
Β-hydroxyethanesulfonic acid	Generator
Β-hydroxyethanesulphonate	Generator
Β-hydroxyethanesulphonic acid	Generator
(2-Hydroxyethyl)sulfonate	HMDB
(2-Hydroxyethyl)sulfonic acid	HMDB
Ethanolsulfonate	HMDB
Ethanolsulfonic acid	HMDB
Hydroxyethylsulfonate	HMDB
Hydroxyethylsulfonic acid	HMDB, MeSH
Isethionic acid sodium salt	HMDB
Kyselina isethionova	HMDB
Potassium 2-hydroxyethanesulfonate	HMDB
Potassium isethionate	HMDB
Sodium 2-hydroxyethanesulfonate	HMDB
Sodium 2-hydroxyethyl sulfonate	HMDB
Sodium beta-hydroxyethanesulfonate	HMDB
Sodium isethionate	HMDB, MeSH
Isethionate, sodium	MeSH, HMDB
Acid, isethionic	MeSH, HMDB
Isethionic acid monopotassium salt	MeSH, HMDB
Isethionic acid monosodium salt	MeSH, HMDB
Acid, hydroxyethylsulfonic	MeSH, HMDB
Isethionic acid monoammonium salt	MeSH, HMDB
2-Hydroxyethanesulfonate	Generator

Chemical Formula

C₂H₆O₄S

Average Molecular Mass

126.132 g/mol

Monoisotopic Mass

125.999 g/mol

CAS Registry Number

107-36-8

IUPAC Name

2-hydroxyethane-1-sulfonic acid

Traditional Name

sodium isethionate

SMILES

OCCS(O)(=O)=O

InChI Identifier

InChI=1S/C2H6O4S/c3-1-2-7(4,5)6/h3H,1-2H2,(H,4,5,6)

InChI Key

SUMDYPCJJOFFON-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Alkanesulfonic acid
Sulfonyl
Organosulfonic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Primary alcohol
Organosulfur compound
Organooxygen compound
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

alkanesulfonic acid (CHEBI:1157 )

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	103 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-2.9	ChemAxon
logS	-0.09	ALOGPS
pKa (Strongest Acidic)	-1.4	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	22.95 m³·mol⁻¹	ChemAxon
Polarizability	10.43 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-000y-9100000000-91c2f22c70185fb5bafe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dj-9300000000-7f0eccc0156cbd7e5b23	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-0900000000-b8df238a554a2725a4d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-6900000000-c72536efb4cfd09b2759	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-61473ee5b4612e7ca273	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-d85e73096201062faad2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-ce44d57a4275daa8f563	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-981a5a0ee1738f6dd44b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-2bcca3d457e8f9197dda	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-620379edca41de90b8d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-f83dca3bb4164fb39fc2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-8900000000-111dba10014f3cc5c403	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9300000000-5cc44eb483ce09d49510	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-6900000000-c1573e4b7aa0acf67018	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-9600000000-894c171421adedc823bb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b8c542a1a77eb7a6a191	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-6b3e5cddcb84b830073f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-d1be4ea1280b92cdc8d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-5900000000-946a0582ff1c22137b29	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-9200000000-1efad064df378bad76b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum