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

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:31:23 UTC

Update Date

2016-11-09 01:14:18 UTC

Accession Number

CHEM011004

Identification

Common Name

1,3-Benzenedicarboxylic acid, 5-sulfo-

Class

Small Molecule

Description

5-Sulfo-1,3-benzenedicarboxylic acid is a fda approved for use in food-contact polyester resins.

Contaminant Sources

FooDB Chemicals
HPV EPA Chemicals
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
5-SulfO-1,3-benzenedicarboxylate	Generator
5-SulphO-1,3-benzenedicarboxylate	Generator
5-SulphO-1,3-benzenedicarboxylic acid	Generator
5-SulfO-isophthalic acid	ChEMBL, HMDB
5-SulfO-isophthalate	Generator, HMDB
5-SulphO-isophthalate	Generator, HMDB
5-SulphO-isophthalic acid	Generator, HMDB
1,3-Benzenedicarboxylic acid, 5-sulfO-, monopotassium salt	HMDB
5-SulfO-1,3-benzenedicarboxylic acid, monopotassium salt	HMDB
5-Sulfoisophthalic acid	HMDB
5-Sulfoisophthalic acid, 8ci	HMDB
5-Sulphoisophthalic acid	HMDB
Isophthalic acid, 5-sulfO- (6ci,7ci,8ci)	HMDB
Monopotassium 5-sulfoisophthalate	HMDB
5-Sulfobenzene-1,3-dicarboxylate	Generator
5-Sulphobenzene-1,3-dicarboxylate	Generator
5-Sulphobenzene-1,3-dicarboxylic acid	Generator

Chemical Formula

C₈H₆O₇S

Average Molecular Mass

246.194 g/mol

Monoisotopic Mass

245.983 g/mol

CAS Registry Number

22326-31-4

IUPAC Name

5-sulfobenzene-1,3-dicarboxylic acid

Traditional Name

5-sulfobenzene-1,3-dicarboxylic acid

SMILES

OC(=O)C1=CC(=CC(=C1)C(O)=O)S(O)(=O)=O

InChI Identifier

InChI=1S/C8H6O7S/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)

InChI Key

CARJPEPCULYFFP-UHFFFAOYSA-N

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
1-sulfo,2-unsubstituted aromatic compound
Benzoic acid
Benzoyl
Dicarboxylic acid or derivatives
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organosulfur 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	3.57 g/L	ALOGPS
logP	-0.45	ALOGPS
logP	0.47	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	-2.9	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	128.97 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.19 m³·mol⁻¹	ChemAxon
Polarizability	20.6 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0fba-2890000000-068e2266d00dbc77ec87	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-0fk9-7029000000-837f3df38c093311a68a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-8ecea0c176e1cf9e4282	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0190000000-4b0af861aad76dc3e475	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00xs-3920000000-baa50dd6e62e3cb2ad64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-b59c451382c42e56e422	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udl-0390000000-5b6404d6423ae1d3472d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05fr-1920000000-81dcb60c6d48a194dfe6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-a0c731a407be2183881c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0090000000-427ea3e6610a3cf5215d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9620000000-6d9e346ab42f458ac518	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0090000000-2887b71060c630b83e1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0090000000-5ccf82881e6a48af7207	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0uk9-0940000000-96eeeeb34a159b066545	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

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

HMDB0032822

FooDB ID

FDB010798

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

72881

ChEBI ID

Not Available

PubChem Compound ID

80714

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

1,3-Benzenedicarboxylic acid, 5-sulfo- (CHEM011004)

Structure for CHEM011004: 1,3-Benzenedicarboxylic acid, 5-sulfo-