Showing Compound 2-Hydroxyethanesulfonate (FDB023245)

Record Information

Version

1.0

Creation date

2011-09-21 00:26:52 UTC

Update date

2015-10-09 22:33:37 UTC

Primary ID

FDB023245

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

2-Hydroxyethanesulfonate

Description

2-Hydroxyethanesulfonate, also known as isethionic acid or isethionate, 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). 2-Hydroxyethanesulfonate exists in all living organisms, ranging from bacteria to humans. 2-Hydroxyethanesulfonate has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make 2-hydroxyethanesulfonate a potential biomarker for the consumption of these foods. Based on a literature review a small amount of articles have been published on 2-Hydroxyethanesulfonate.

CAS Number

107-36-8

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	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
β-hydroxyethanesulfonate	Generator
β-hydroxyethanesulfonic acid	Generator
β-hydroxyethanesulphonate	Generator
β-hydroxyethanesulphonic acid	Generator

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	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C2H6O4S

IUPAC name

2-hydroxyethane-1-sulfonic acid

InChI Identifier

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

InChI Key

SUMDYPCJJOFFON-UHFFFAOYSA-N

Isomeric SMILES

OCCS(O)(=O)=O

Average Molecular Weight

126.132

Monoisotopic Molecular Weight

125.99867937

Classification

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 )

Ontology

Disposition

Source:

Endogenous

Biological location:

Subcellular:

Cytoplasm

Biofluid and excreta:

Urine

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Solid
Physical Description	Not Available
Mass Composition	Not Available
Melting Point	Not Available
Boiling Point	Not Available
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	Not Available

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	2-Hydroxyethanesulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-000y-9100000000-91c2f22c70185fb5bafe	Spectrum
Predicted GC-MS	2-Hydroxyethanesulfonate, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive	splash10-00dj-9300000000-7f0eccc0156cbd7e5b23	Spectrum
Predicted GC-MS	2-Hydroxyethanesulfonate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-0900000000-b8df238a554a2725a4d6	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-6900000000-c72536efb4cfd09b2759	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-61473ee5b4612e7ca273	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-001i-9000000000-d85e73096201062faad2	Spectrum
MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-004i-9000000000-ce44d57a4275daa8f563	Spectrum
MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-981a5a0ee1738f6dd44b	Spectrum
MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-9000000000-2bcca3d457e8f9197dda	Spectrum
MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-9300000000-620379edca41de90b8d3	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-056r-0900000000-f83dca3bb4164fb39fc2	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-054k-8900000000-111dba10014f3cc5c403	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9300000000-5cc44eb483ce09d49510	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00e9-6900000000-c1573e4b7aa0acf67018	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0089-9600000000-894c171421adedc823bb	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b8c542a1a77eb7a6a191	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-6b3e5cddcb84b830073f	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-d1be4ea1280b92cdc8d6	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0059-5900000000-946a0582ff1c22137b29	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ea-9200000000-1efad064df378bad76b1	Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-2c4a3db8921d94d7f526	Spectrum

NMR

Not Available

External Links

ChemSpider ID

7578

ChEMBL ID

Not Available

KEGG Compound ID

C05123

Pubchem Compound ID

7866

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB03903

CRC / DFC (Dictionary of Food Compounds) ID

Not Available

EAFUS ID

Not Available

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

Not Available

SuperScent ID

Not Available

Wikipedia ID

Isethionic acid

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Not Available

Files

MSDS

show

References

Synthesis Reference

Not Available

General Reference

Not Available

Content Reference

Showing Compound 2-Hydroxyethanesulfonate (FDB023245)

Structure for FDB023245 (2-Hydroxyethanesulfonate)