ContaminantDB: 1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:10:31 UTC

Update Date

2016-11-09 01:14:45 UTC

Accession Number

CHEM013246

Identification

Common Name

1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium 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 3-carboxy-5-sulfobenzoic acid	Generator
Sodium 3-carboxy-5-sulphobenzoate	Generator
Sodium 3-carboxy-5-sulphobenzoic acid	Generator

Chemical Formula

C₈H₅NaO₇S

Average Molecular Mass

268.170 g/mol

Monoisotopic Mass

267.965 g/mol

CAS Registry Number

6362-79-4

IUPAC Name

sodium 3-carboxy-5-sulfobenzoate

Traditional Name

sodium 3-carboxy-5-sulfobenzoate

SMILES

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

InChI Identifier

InChI=1S/C8H6O7S.Na/c9-7(10)4-1-5(8(11)12)3-6(2-4)16(13,14)15;/h1-3H,(H,9,10)(H,11,12)(H,13,14,15);/q;+1/p-1

InChI Key

YXTFRJVQOWZDPP-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 3-sulfobenzoic acids. These are sulfobenzoic acid carrying the sulfonyl group at the 3-position of the benzene group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzenesulfonic acids and derivatives

Direct Parent

3-sulfobenzoic acids

Alternative Parents

Substituents

3-sulfobenzoic acid
Meta_phthalic_acid
Arylsulfonic acid or derivatives
Benzenesulfonyl group
Benzoic acid or derivatives
Benzoic acid
1-sulfo,2-unsubstituted aromatic compound
Benzoyl
Dicarboxylic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic alkali metal salt
Carboxylic acid derivative
Carboxylic acid
Organic oxide
Organic sodium salt
Organic oxygen compound
Hydrocarbon derivative
Organic salt
Organosulfur compound
Organooxygen compound
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	5.66 g/L	ALOGPS
logP	-0.7	ALOGPS
logP	0.47	ChemAxon
logS	-1.7	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	131.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.03 m³·mol⁻¹	ChemAxon
Polarizability	20.13 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	splash10-00or-0090000000-42c3261cea96331c3866	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0190000000-80276a37cdfec451a702	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0032-7940000000-77b92fd4cf0734e8bae4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-7af4f34bab3646403390	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0090000000-35a599dfd32e8d31a0f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-3390000000-981fa4ab3d40df5ae750	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

80713

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

1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt (CHEM013246)

Structure for CHEM013246: 1,3-Benzenedicarboxylic acid, 5-sulfo-, monosodium salt