ContaminantDB: 5-Sulfosalicylic acid

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

Record Information

Version

1.0

Creation Date

2016-05-26 20:38:33 UTC

Update Date

2016-11-09 01:22:15 UTC

Accession Number

CHEM040445

Identification

Common Name

5-Sulfosalicylic acid

Class

Small Molecule

Description

An arenesulfonic acid that is benzoic acid substituted by a hydroxy at position C-2 and a sulfo group at C-5.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sulfosalicylic acid	ChEBI
Sulfosalicylate	Generator
Sulphosalicylate	Generator
Sulphosalicylic acid	Generator
5-Sulfosalicylate	Generator
5-Sulphosalicylate	Generator
5-Sulphosalicylic acid	Generator
2-HydroxysulfO-benzoate	HMDB
2-HydroxysulfO-benzoic acid	HMDB
5-SulfO-salicylic acid	HMDB
Salicylsulfonic acid	HMDB
3-Carboxy-4-hydroxybenzenesulfonate	MeSH, HMDB
Sulfosalicylic acid, beryllium salt (1:1)	MeSH, HMDB
Sulfosalicylic acid, beryllium salt (2:1)	MeSH, HMDB
Cesium 5-sulfosalicylate	MeSH, HMDB
Phlogosam	MeSH, HMDB
Phlogosol	MeSH, HMDB
2-Hydroxy-5-sulfobenzoic acid	MeSH, HMDB
3-Carboxy-4-hydroxybenzenesulfonic acid	MeSH, HMDB
2-Hydroxybenzoic-5-sulfonic acid	MeSH, HMDB

Chemical Formula

C₇H₆O₆S

Average Molecular Mass

218.184 g/mol

Monoisotopic Mass

217.989 g/mol

CAS Registry Number

97-05-2

IUPAC Name

2-hydroxy-5-sulfobenzoic acid

Traditional Name

sulfosalicylic acid

SMILES

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

InChI Identifier

InChI=1S/C7H6O6S/c8-6-2-1-4(14(11,12)13)3-5(6)7(9)10/h1-3,8H,(H,9,10)(H,11,12,13)

InChI Key

YCPXWRQRBFJBPZ-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
Sulfosalicylic acid or derivatives
Hydroxybenzoic acid
Salicylic acid or derivatives
Salicylic acid
Benzenesulfonyl group
1-sulfo,2-unsubstituted aromatic compound
Benzoic acid or derivatives
Benzoic acid
Arylsulfonic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organooxygen compound
Organosulfur compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

phenols (CHEBI:68555 )
arenesulfonic acid (CHEBI:68555 )
benzoic acids (CHEBI:68555 )

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	8.5 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	1.16	ChemAxon
logS	-1.4	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6.4	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	111.9 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.92 m³·mol⁻¹	ChemAxon
Polarizability	18.41 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	splash10-0g4s-1930000000-36e560b51a65165bbe1c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive	splash10-00di-6091000000-78d2acefdc6ebf2fc327	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1900000000-6de3faedb63121f00344	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0920000000-32f0157795ba49794dc4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004l-9200000000-6b3daa1157d1bde1d79f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9200000000-2947885309af54d87313	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-00bc-8900000000-731b2306df26409ed220	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1920000000-503764f444aea1024633	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Negative	splash10-0095-3900000000-48f58eee61a9b50c2191	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uxr-0190000000-8f647f9fa7e7ca2b0819	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uk9-0690000000-fd44040e7ee6a4a79ce2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g29-9400000000-e4a6117e19efda936945	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01b9-0790000000-c5747bc112a09dc3188b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0910000000-eb9cc3074f69bd71e87e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-006x-7900000000-e33605eb7052ea4ed273	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-eb289379e13b22d23881	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0v4i-0490000000-d5306e40fe6ecce2b6e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ki2-9310000000-45b51a2107fe67e285fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0090000000-7e581b3a84fcb4c30703	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-0930000000-44d31709ffa6119c8b20	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9300000000-41107f00f345b10226c2	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

HMDB0011725

FooDB ID

FDB028407

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

5-Sulfosalicylic_acid

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22770225

2. Sreekumar A, Poisson LM, Rajendiran TM, Khan AP, Cao Q, Yu J, Laxman B, Mehra R, Lonigro RJ, Li Y, Nyati MK, Ahsan A, Kalyana-Sundaram S, Han B, Cao X, Byun J, Omenn GS, Ghosh D, Pennathur S, Alexander DC, Berger A, Shuster JR, Wei JT, Varambally S, Beecher C, Chinnaiyan AM: Metabolomic profiles delineate potential role for sarcosine in prostate cancer progression. Nature. 2009 Feb 12;457(7231):910-4. doi: 10.1038/nature07762.

5-Sulfosalicylic acid (CHEM040445)

Structure for CHEM040445: 5-Sulfosalicylic acid