Phenolsulfonic acid
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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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- Drug product information from 10+ global regionsOur datasets provide approved product information including:dosage, form, labeller, route of administration, and marketing period.Access drug product information from over 10 global regions.
- Product Ingredients
Ingredient UNII CAS InChI Key Sodium p-phenolsulfonate dihydrate 5NH81N759Q 10580-19-5 SXONATFNYJWFNK-UHFFFAOYSA-M - Unapproved/Other Products
Name Ingredients Dosage Route Labeller Marketing Start Marketing End Region Image DEBACTEROL Canker Sore Pain Relief Phenolsulfonic acid (0.5 g/1mL) + Sulfuric acid (0.3 g/1mL) Solution Topical Epien Medical Inc 1996-09-01 Not applicable US
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
- External Links
- KEGG Drug
- D01403
- KEGG Compound
- C12849
- ChemSpider
- 4601
- ChEBI
- 32354
- ChEMBL
- CHEMBL1398657
- ZINC
- ZINC000001577054
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
Form Route Strength Solution Topical - Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 14.4 mg/mL ALOGPS logP -1.1 ALOGPS logP 0.85 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) -2.6 Chemaxon pKa (Strongest Basic) -6.1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 38.66 m3·mol-1 Chemaxon Polarizability 15.2 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 - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-7695c088a361f6c0b670 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-99ad34fcd6be7b564d0c Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6w-9000000000-4fd89be7b04294f42e9d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-b98af62a8f9718a24b95 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-8900000000-f24b44f47fffef5c5767 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-30d05673e7176de6efa2 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 135.799157 predictedDarkChem Lite v0.1.0 [M-H]- 127.235374 predictedDeepCCS 1.0 (2019) [M+H]+ 136.650857 predictedDarkChem Lite v0.1.0 [M+H]+ 131.0641 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.900057 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.40251 predictedDeepCCS 1.0 (2019)
Drug created at February 22, 2019 17:51 / Updated at February 21, 2021 18:54