Phenolsulfonic acid

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Brand Names
Debacterol
Generic Name
Phenolsulfonic acid
DrugBank Accession Number
DB14739
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 174.17
Monoisotopic: 173.998679847
Chemical Formula
C6H6O4S
Synonyms
  • 4-hydroxybenzenesulfonic acid
  • 4-Sulfophenol
  • p-Phenolsulfonic acid
  • Phenolsulfonic acid
  • Sulfocarbolic acid

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Products

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Product Ingredients
IngredientUNIICASInChI Key
Sodium p-phenolsulfonate dihydrate5NH81N759Q10580-19-5SXONATFNYJWFNK-UHFFFAOYSA-M
Unapproved/Other Products
NameIngredientsDosageRouteLabellerMarketing StartMarketing EndRegionImage
DEBACTEROL Canker Sore Pain ReliefPhenolsulfonic acid (0.5 g/1mL) + Sulfuric acid (0.3 g/1mL)SolutionTopicalEpien Medical Inc1996-09-01Not applicableUS flag

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound 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
Benzenesulfonyl compounds / 1-sulfo,2-unsubstituted aromatic compounds / 1-hydroxy-2-unsubstituted benzenoids / Sulfonyls / Organosulfonic acids / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-sulfo,2-unsubstituted aromatic compound / Aromatic homomonocyclic compound / Arylsulfonic acid or derivatives / Benzenesulfonate / Benzenesulfonyl group / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
arenesulfonic acid (CHEBI:32354)
Affected organisms
Not Available

Chemical Identifiers

UNII
L74LRO149A
CAS number
98-67-9
InChI Key
FEPBITJSIHRMRT-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O4S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4,7H,(H,8,9,10)
IUPAC Name
4-hydroxybenzene-1-sulfonic acid
SMILES
OC1=CC=C(C=C1)S(O)(=O)=O

References

General References
Not Available
KEGG Drug
D01403
KEGG Compound
C12849
ChemSpider
4601
ChEBI
32354
ChEMBL
CHEMBL1398657
ZINC
ZINC000001577054

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
SolutionTopical
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility14.4 mg/mLALOGPS
logP-1.1ALOGPS
logP0.85Chemaxon
logS-1.1ALOGPS
pKa (Strongest Acidic)-2.6Chemaxon
pKa (Strongest Basic)-6.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area74.6 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity38.66 m3·mol-1Chemaxon
Polarizability15.2 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-7695c088a361f6c0b670
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1900000000-99ad34fcd6be7b564d0c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6w-9000000000-4fd89be7b04294f42e9d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-b98af62a8f9718a24b95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-8900000000-f24b44f47fffef5c5767
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-30d05673e7176de6efa2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-135.799157
predicted
DarkChem Lite v0.1.0
[M-H]-127.235374
predicted
DeepCCS 1.0 (2019)
[M+H]+136.650857
predicted
DarkChem Lite v0.1.0
[M+H]+131.0641
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.900057
predicted
DarkChem Lite v0.1.0
[M+Na]+140.40251
predicted
DeepCCS 1.0 (2019)

Drug created at February 22, 2019 17:51 / Updated at February 21, 2021 18:54