ContaminantDB: Ethenesulfonic acid, sodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:43:01 UTC

Update Date

2016-11-09 01:14:26 UTC

Accession Number

CHEM011676

Identification

Common Name

Ethenesulfonic acid, sodium salt

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium apolate	Kegg
Sodium polyethylenesulfonate	Kegg
Peson	Kegg
Sodium apolic acid	Generator
Sodium polyethylenesulfonic acid	Generator
Sodium polyethylenesulphonate	Generator
Sodium polyethylenesulphonic acid	Generator
Sodium ethenesulfonic acid	Generator
Sodium ethenesulphonate	Generator
Sodium ethenesulphonic acid	Generator
Lyapolate sodium	KEGG
Lyapolic acid sodium	Generator
Sodium;ethenesulfonic acid	Generator
Sodium;ethenesulphonate	Generator
Sodium;ethenesulphonic acid	Generator
PVS acid	MeSH
Ethylenesulfonic acid polymer	MeSH
Lyapolate	MeSH
Lyapolate ammonium salt	MeSH
Lyapolate sodium salt	MeSH
Poly(sodium vinyl sulfonate)	MeSH
Poly(vinyl sulfonic acid)	MeSH
Poly(vinylsulfonic acid)	MeSH
Polyethylene sulfonate	MeSH
Polyvinyl sulfonic potassium	MeSH
Polyvinylsulfonic acid	MeSH

Chemical Formula

C₂H₃NaO₃S

Average Molecular Mass

130.090 g/mol

Monoisotopic Mass

129.970 g/mol

CAS Registry Number

3039-83-6

IUPAC Name

sodium ethenesulfonate

Traditional Name

sodium ethenesulfonate

SMILES

[Na+].[O-]S(=O)(=O)C=C

InChI Identifier

InChI=1S/C2H4O3S.Na/c1-2-6(3,4)5;/h2H,1H2,(H,3,4,5);/q;+1/p-1

InChI Key

BWYYYTVSBPRQCN-UHFFFAOYSA-M

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

Sulfonyl
Organosulfonic acid
Organic alkali metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic sodium salt
Organic salt
Organosulfur 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	38.5 g/L	ALOGPS
logP	-0.2	ALOGPS
logP	-0.23	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	-1.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	57.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	19.57 m³·mol⁻¹	ChemAxon
Polarizability	8.29 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-3900000000-0252a3ae5aa5c17de1bf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-5900000000-89371944852cff365b84	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fb9-9000000000-ae69148e04ae4e851710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2900000000-df38ff19557e2d047418	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-4900000000-1522c1942191754c1fcb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9100000000-f503241d9ccc565400d0	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

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

Not Available

PubChem Compound ID

62473

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

Ethenesulfonic acid, sodium salt (CHEM011676)

Structure for CHEM011676: Ethenesulfonic acid, sodium salt