ContaminantDB: Benzenesulfonic acid, 2,5-dihydroxy-, monopotassium salt

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:30:47 UTC

Update Date

2016-11-09 01:14:18 UTC

Accession Number

CHEM010964

Identification

Common Name

Benzenesulfonic acid, 2,5-dihydroxy-, monopotassium 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
Potassium 4-hydroxy-3-sulfobenzen-1-olic acid	Generator
Potassium 4-hydroxy-3-sulphobenzen-1-olate	Generator
Potassium 4-hydroxy-3-sulphobenzen-1-olic acid	Generator

Chemical Formula

C₆H₅KO₅S

Average Molecular Mass

228.260 g/mol

Monoisotopic Mass

227.949 g/mol

CAS Registry Number

21799-87-1

IUPAC Name

potassium 4-hydroxy-3-sulfobenzen-1-olate

Traditional Name

potassium 4-hydroxy-3-sulfobenzenolate

SMILES

[K+].OC1=C(C=C([O-])C=C1)S(O)(=O)=O

InChI Identifier

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

InChI Key

VKDSBABHIXQFKH-UHFFFAOYSA-M

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 alkali metal salt
Organic salt
Hydrocarbon derivative
Organic oxide
Organosulfur compound
Organooxygen compound
Organic oxygen compound
Organic potassium salt
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	22.1 g/L	ALOGPS
logP	-0.8	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	2	ChemAxon
Polar Surface Area	97.66 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	51.19 m³·mol⁻¹	ChemAxon
Polarizability	15.59 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00fr-0980000000-911b6b7104b500d77deb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00fr-0930000000-41dd0f5548e847560ed4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00ou-8900000000-84f5a9d87aa671a54664	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-2190000000-53b9a8eb59f4633ef151	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002b-3950000000-b9f1b23b33ecf5f1ab52	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9200000000-c38af196982980c9f99d	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

89052

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

Benzenesulfonic acid, 2,5-dihydroxy-, monopotassium salt (CHEM010964)

Structure for CHEM010964: Benzenesulfonic acid, 2,5-dihydroxy-, monopotassium salt