This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Phenolsulfonphthalein
- DrugBank Accession Number
- DB13212
- Background
Phenolsulfonphthalein or otherwise called phenol red is a pH indicator commonly used in cell biology laboratories. Phenolsulfonphthalein is being investigated for use clinically due to its weak estrogen mimicking actions 1.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Phenolsulfonphthalein (DB13212)
- Weight
- Average: 354.38
Monoisotopic: 354.056194725 - Chemical Formula
- C19H14O5S
- Synonyms
- Phenolsulfonphthalein
Pharmacology
- Indication
Not Available
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Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- 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
Categories
- ATC Codes
- V04CH03 — Phenolsulfonphthalein
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as benzofuranones. These are organic compounds containing a benzene ring fused to a furanone.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzofurans
- Sub Class
- Benzofuranones
- Direct Parent
- Benzofuranones
- Alternative Parents
- Phthalides / Benzoxathioles / 1-hydroxy-2-unsubstituted benzenoids / Organosulfonic acid esters / Benzene and substituted derivatives / Oxacyclic compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Benzenoid / Benzofuranone / Benzoxathiole / Hydrocarbon derivative / Monocyclic benzene moiety / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- phenols, arenesulfonate ester, 2,1-benzoxathiole, sultone (CHEBI:31991)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- I6G9Y0J1OJ
- CAS number
- 143-74-8
- InChI Key
- BELBBZDIHDAJOR-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H14O5S/c20-15-9-5-13(6-10-15)19(14-7-11-16(21)12-8-14)17-3-1-2-4-18(17)25(22,23)24-19/h1-12,20-21H
- IUPAC Name
- 3,3-bis(4-hydroxyphenyl)-3H-2,1λ⁶-benzoxathiole-1,1-dione
- SMILES
- OC1=CC=C(C=C1)C1(OS(=O)(=O)C2=CC=CC=C12)C1=CC=C(O)C=C1
References
- General References
- Bukovsky A, Svetlikova M, Caudle MR: Oogenesis in cultures derived from adult human ovaries. Reprod Biol Endocrinol. 2005 May 5;3:17. doi: 10.1186/1477-7827-3-17. [Article]
- External Links
- KEGG Compound
- C12600
- ChemSpider
- 4602
- 8141
- ChEBI
- 31991
- ChEMBL
- CHEMBL258921
- ZINC
- ZINC000003860918
- Wikipedia
- Phenol_red
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.018 mg/mL ALOGPS logP 3.15 ALOGPS logP 4.11 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 9.16 Chemaxon pKa (Strongest Basic) -6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.83 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 94.12 m3·mol-1 Chemaxon Polarizability 34.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 180.08229 predictedDeepCCS 1.0 (2019) [M+H]+ 182.44029 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.58244 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:37 / Updated at February 21, 2021 18:54