ContaminantDB: Sodium 2,5-dimethylbenzenesulfonate

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 04:48:35 UTC

Update Date

2026-04-05 17:39:52 UTC

Accession Number

CHEM017986

Identification

Common Name

Sodium 2,5-dimethylbenzenesulfonate

Class

Small Molecule

Description

Sodium 2,5-dimethylbenzenesulfonate belongs to the benzenesulfonic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the chemical formula C8H9NaO3S and is categorized under the superclass of benzenoids. The average molecular weight of this compound is 208.21 g/mol.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium 2,5-dimethylbenzene-1-sulfonic acid	Generator
Sodium 2,5-dimethylbenzene-1-sulphonate	Generator
Sodium 2,5-dimethylbenzene-1-sulphonic acid	Generator

Chemical Formula

C₈H₉NaO₃S

Average Molecular Mass

208.210 g/mol

Monoisotopic Mass

208.017 g/mol

CAS Registry Number

827-19-0

IUPAC Name

Not Available

Traditional Name

sodium 2,5-dimethylbenzenesulfonate

SMILES

[Na+].CC1=CC(=C(C)C=C1)S([O-])(=O)=O

InChI Identifier

InChI=1S/C8H10O3S.Na/c1-6-3-4-7(2)8(5-6)12(9,10)11;/h3-5H,1-2H3,(H,9,10,11);/q;+1/p-1

InChI Key

SDCULNUHRZODAC-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzenesulfonic acids and derivatives. These are organic compounds containing a sulfonic acid or a derivative thereof that is linked to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

Benzenesulfonic acids and derivatives

Alternative Parents

Substituents

Benzenesulfonate
Arylsulfonic acid or derivatives
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
P-xylene
Xylene
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
Organosulfonic acid
Sulfonyl
Organic alkali metal salt
Organic oxide
Organosulfur compound
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organic sodium salt
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	1.92 g/L	ALOGPS
logP	1.37	ALOGPS
logP	2.18	ChemAxon
logS	-2	ALOGPS
pKa (Strongest Acidic)	-1.9	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	45.64 m³·mol⁻¹	ChemAxon
Polarizability	17.98 Å³	ChemAxon
Number of Rings	1	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	splash10-0a4i-0390000000-1d658b8922b342bf5b98	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-1920000000-933d6d9cef333f249921	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-9300000000-7f4a9b3bc2869f0d48c2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0090000000-d910959f183f5419c70c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0190000000-45e27d1cb0913b40ce3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9310000000-767801290fc64420486c	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

13226

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

Sodium 2,5-dimethylbenzenesulfonate (CHEM017986)

Structure for CHEM017986: Sodium 2,5-dimethylbenzenesulfonate