ChemFOnt: Showing chemical card for 2,5-Dihydroxybenzenesulfonic Acid (CFc000225034)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:48:03 UTC

Chemfont ID

CFc000225034

Molecule Identification

Common Name

2,5-Dihydroxybenzenesulfonic Acid

Definition

2,5-Dihydroxybenzenesulfonic Acid, also known as dobesilate or dobesilic acid, 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. 2,5-Dihydroxybenzenesulfonic Acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2,5-Dihydroxybenzenesulfonic Acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,5-Dihydroxybenzenesulphonic acid	ChEBI
Dobesilic acid	ChEBI
2,5-Dihydroxybenzenesulfonate	Generator
2,5-Dihydroxybenzenesulphonate	Generator
Dobesilate	Generator
2,5 Dihydroxybenzenesulfonic acid	HMDB
Calcium dobesilate monopotassium salt	HMDB
Calcium dobesilate	HMDB
Dobesilate, calcium	HMDB
Dobica	HMDB
Calcium, dobesilate	HMDB
Dobesilate calcium	HMDB
2,5 Dihydroxybenzenesulfonate	HMDB
Doxium	HMDB
Dexium	HMDB
Calcium dobesilate monoammonium salt	HMDB
Calcium dobesilate (1:1)	HMDB
Altana pharma oranienburg brand OF calcium dobesilate monohydrate	HMDB
Esteve brand OF calcium dobesilate	HMDB
Knoll brand OF calcium dobesilate	HMDB
Sanofi synthelabo brand OF calcium dobesilate	HMDB
2,5-Dihydroxybenzenesulfonic acid	Generator

Chemical Formula

C₆H₆O₅S

Average Molecular Weight

190.174

Monoisotopic Molecular Weight

189.993593992

IUPAC Name

2,5-dihydroxybenzene-1-sulfonic acid

Traditional Name

2,5-dihydroxybenzenesulfonic acid

CAS Registry Number

88-46-0

SMILES

OC1=CC(=C(O)C=C1)S(O)(=O)=O

InChI Identifier

InChI=1S/C6H6O5S/c7-4-1-2-5(8)6(3-4)12(9,10)11/h1-3,7-8H,(H,9,10,11)

InChI Key

IKQCSJBQLWJEPU-UHFFFAOYSA-N

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
Hydroquinone
1-hydroxy-2-unsubstituted benzenoid
Phenol
Sulfonyl
Organosulfonic acid
Organosulfonic acid or derivatives
Organic sulfonic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroquinones (CHEBI:71157 )
dihydroxybenzenesulfonic acid (CHEBI:71157 )

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	17.4 g/L	ALOGPS
logP	-0.9	ALOGPS
logP	1.2	ChemAxon
logS	-1	ALOGPS
pKa (Strongest Acidic)	-2.8	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	40.64 m³·mol⁻¹	ChemAxon
Polarizability	15.98 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0245498

DrugBank ID

DB13529

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

16554

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Calcium dobesilate

METLIN ID

Not Available

PubChem Compound

17507

PDB ID

Not Available

ChEBI ID

71157

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 2,5-Dihydroxybenzenesulfonic Acid (CFc000225034)

MOL for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

3D MOL for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

3D SDF for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

3D-SDF for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

PDB for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

3D PDB for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

SMILES for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

INCHI for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

Structure for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)

3D Structure for CFc000225034 (2,5-Dihydroxybenzenesulfonic Acid)