ContaminantDB: Mesna

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

Record Information

Version

1.0

Creation Date

2016-05-26 05:53:22 UTC

Update Date

2016-11-09 01:21:20 UTC

Accession Number

CHEM035565

Identification

Common Name

Mesna

Class

Small Molecule

Description

An organosulfonic acid consisting of sulfonic acid having a 2-mercaptoethyl group attached to sulfur.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-THIOETHANEsulfonIC ACID	ChEBI
2-Mercaptoethanesulfonate	ChEBI
2-Mercaptoethanesulfonic acid	ChEBI
2-Mercaptoethanesulphonic acid	ChEBI
2-Mercaptoethylsulfonate	ChEBI
2-Sulfanylethylsulfonate	ChEBI
beta-Mercaptoethanesulfonic acid	ChEBI
Coenzima m	ChEBI
Coenzym m	ChEBI
CoM	ChEBI
HS-CoM	ChEBI
Mesna	ChEBI
Reduced coenzyme m	ChEBI
Reduced com	ChEBI
1-THIOETHANEsulfonate	Generator
1-THIOETHANEsulphonate	Generator
1-THIOETHANEsulphonic acid	Generator
2-Mercaptoethanesulphonate	Generator
2-Mercaptoethylsulfonic acid	Generator
2-Mercaptoethylsulphonate	Generator
2-Mercaptoethylsulphonic acid	Generator
2-Sulfanylethylsulfonic acid	Generator
2-Sulphanylethylsulphonate	Generator
2-Sulphanylethylsulphonic acid	Generator
b-Mercaptoethanesulfonate	Generator
b-Mercaptoethanesulfonic acid	Generator
b-Mercaptoethanesulphonate	Generator
b-Mercaptoethanesulphonic acid	Generator
beta-Mercaptoethanesulfonate	Generator
beta-Mercaptoethanesulphonate	Generator
beta-Mercaptoethanesulphonic acid	Generator
Β-mercaptoethanesulfonate	Generator
Β-mercaptoethanesulfonic acid	Generator
Β-mercaptoethanesulphonate	Generator
Β-mercaptoethanesulphonic acid	Generator
Coenzyme m	HMDB
2 Mercaptoethanesulfonate	MeSH, HMDB
ASTA D 7093	MeSH, HMDB
Kendrick brand OF mesna	MeSH, HMDB
Mistabron	MeSH, HMDB
Mistabronco	MeSH, HMDB
Sodium 2-mercaptoethanesulphonate	MeSH, HMDB
UCB brand OF mesna	MeSH, HMDB
Cell pharm brand OF mesna	MeSH, HMDB
ASTA-D 7093	MeSH, HMDB
ASTAD 7093	MeSH, HMDB
Bristol myers squibb brand OF mesna	MeSH, HMDB
MESNA-cell	MeSH, HMDB
Mucofluid	MeSH, HMDB
Sanfer brand OF mesna	MeSH, HMDB
Ziken	MeSH, HMDB
2-Mercaptoethanesulphonate, sodium	MeSH, HMDB
ASTA medica brand OF mesna	MeSH, HMDB
Mesna kendrick brand	MeSH, HMDB
Mesna sanfer brand	MeSH, HMDB
Mesnex	MeSH, HMDB
Mesnum	MeSH, HMDB
Mitexan	MeSH, HMDB
Bristol-myers squibb brand OF mesna	MeSH, HMDB
MESNA cell	MeSH, HMDB
Uromitexan	MeSH, HMDB

Chemical Formula

C₂H₆O₃S₂

Average Molecular Mass

142.197 g/mol

Monoisotopic Mass

141.976 g/mol

CAS Registry Number

3375-50-6

IUPAC Name

2-sulfanylethane-1-sulfonic acid

Traditional Name

HS-CoM

SMILES

OS(=O)(=O)CCS

InChI Identifier

InChI=1S/C2H6O3S2/c3-7(4,5)2-1-6/h6H,1-2H2,(H,3,4,5)

InChI Key

ZNEWHQLOPFWXOF-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
Alkylthiol
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

thiol (CHEBI:17905 )
organosulfonic acid (CHEBI:17905 )

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	12.7 g/L	ALOGPS
logP	-1.5	ALOGPS
logP	-0.4	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-1.2	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	54.37 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	29.13 m³·mol⁻¹	ChemAxon
Polarizability	12.54 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
GC-MS	GC-MS Spectrum - GC-MS (2 TMS)	splash10-00e9-7960000000-d0e9fc5f5629ba893d57	Spectrum
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-00e9-7960000000-d0e9fc5f5629ba893d57	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-052u-2900000000-51cd7c5f2497db0c7a15	Spectrum
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-004m-7970000000-a5c3c33a78b251bdd12c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08i0-9100000000-17bded3f4e78114bc0d3	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-QTOF , negative	splash10-001i-9400000000-f69174f630c88b6e6c0b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-1900000000-4ac0601c658b746cde74	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03kc-8900000000-0f9ced3911873030886c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03fr-9100000000-a5c85eeb5676f5fed8a5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001l-9600000000-b4d0e7498f823e6d5a04	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-9400000000-bc6293ab20fc276566eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-9f5c132d4e221797ce20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-77503e1563f802f72b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9400000000-e948f4e89bfaaa610a8b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-9000000000-82d53190c215e025c68b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-9000000000-a6fb8cd4d3dc149be309	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001l-9700000000-765d7a0589d47fc8bb0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b4c0fc3315acedd6bf02	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
1D NMR	1H NMR Spectrum	Not Available	Spectrum