ContaminantDB: dobesilic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:03:00 UTC

Update Date

2016-11-09 01:22:56 UTC

Accession Number

CHEM043557

Identification

Common Name

dobesilic acid

Class

Small Molecule

Description

A dihydroxybenzenesulfonic acid that is hydroquinone in which one of the phenyl hydrogens is substituted by a sulfonic acid group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical 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 Mass

190.174 g/mol

Monoisotopic Mass

189.994 g/mol

CAS Registry Number

88-46-0

IUPAC Name

2,5-dihydroxybenzene-1-sulfonic acid

Traditional Name

2,5-dihydroxybenzenesulfonic acid

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 )

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	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	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-0c09-3900000000-238b1d5b23ad38ea68a2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-004i-9400000000-c977322c2003d5c8d22c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-004i-9100000000-a85c4958b78b63e9c705	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-004i-9100000000-b21600e6532b96337997	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-004i-9400000000-c3a050376b1d26d60a34	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000i-5900000000-1a371ca7acc74e724832	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-000i-0900000000-eff0a70dbf2125f132b0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-000i-0900000000-7aa2bc138805093a7e53	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-d3c9a24fcf9053e0311f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-79b9eb4b1f9c2ba0e88e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-056r-9300000000-25222c7b5e9ac425beea	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-2900000000-2c9543c8b35a88c9e452	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-2900000000-1f7d36d774a165f950f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9300000000-5a960a06f4b2e599a385	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-7c9ea037f21b1ef8a6fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0cec-7900000000-70cde34e3a59c6cd25b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0560-9200000000-82706cb5e11a420788e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-1900000000-306bca05758018f6ae6e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f80-2900000000-32f6fa3f8b1414bb712b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0zfr-8900000000-0a549b18ff510f48e056	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

DB13529

HMDB ID

HMDB0245498

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

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=1100669

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

3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

dobesilic acid (CHEM043557)

Structure for CHEM043557: dobesilic acid