Phenolsulfonphthalein

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

Identification

Logo pink
Are you a
new drug developer?
Contact us to learn more about our customized products and solutions.
Name
Phenolsulfonphthalein
Accession Number
DB13212
Type
Small Molecule
Groups
Experimental
Description

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.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
I6G9Y0J1OJ
CAS number
143-74-8
Weight
Average: 354.38
Monoisotopic: 354.056194725
Chemical Formula
C19H14O5S
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
  1. 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. [PubMed:15871747]
External Links
KEGG Compound
C12600
ChemSpider
4602
ChEBI
31991
ChEMBL
CHEMBL258921
Wikipedia
Phenol_red
ATC Codes
V04CH03 — Phenolsulfonphthalein

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.018 mg/mLALOGPS
logP3.15ALOGPS
logP4.11ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)9.16ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area83.83 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity94.12 m3·mol-1ChemAxon
Polarizability34.9 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
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, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
MS/MS Spectrum - , positiveLC-MS/MSsplash10-074i-0690000000-1fe446831f73ff7b222f

Taxonomy

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
Benzofuranone / Phthalide / Benzoxathiole / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety / Benzenoid / Organosulfonic acid ester / Organosulfonic acid or derivatives / Organic sulfonic acid or derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
phenols, arenesulfonate ester, 2,1-benzoxathiole, sultone (CHEBI:31991)

Drug created on June 23, 2017 14:37 / Updated on June 04, 2019 07:49