Phloroglucinol

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

Identification

Name
Phloroglucinol
Accession Number
DB12944
Type
Small Molecule
Groups
Investigational
Description

Phloroglucinol has been used in trials studying the diagnostic of Colonoscopy.

Structure
Thumb
Synonyms
  • Phloroglucin
Categories
UNII
DHD7FFG6YS
CAS number
108-73-6
Weight
Average: 126.11
Monoisotopic: 126.031694058
Chemical Formula
C6H6O3
InChI Key
QCDYQQDYXPDABM-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
IUPAC Name
benzene-1,3,5-triol
SMILES
OC1=CC(O)=CC(O)=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
Not Available
External Links
Human Metabolome Database
HMDB0013675
KEGG Compound
C02183
PubChem Compound
359
PubChem Substance
347829087
ChemSpider
352
BindingDB
50249069
ChEBI
16204
ChEMBL
CHEMBL473159
HET
13X
Wikipedia
Phloroglucinol
ATC Codes
A03AX12 — Phloroglucinol
PDB Entries
4hdk / 5mg5

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentAnti-spasmodics / Gastric Peristalsis / Non-sedative Endoscopy1
4Unknown StatusDiagnosticColonoscopy1

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 Solubility35.8 mg/mLALOGPS
logP0.25ALOGPS
logP1.06ChemAxon
logS-0.55ALOGPS
pKa (Strongest Acidic)9.13ChemAxon
pKa (Strongest Basic)-5.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area60.69 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32 m3·mol-1ChemAxon
Polarizability11.69 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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-0037-1925000000-c724191b9103115057ca
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

Taxonomy

Description
This compound belongs to the class of organic compounds known as phloroglucinols and derivatives. These are compounds containing a phloroglucinol (benzene-1,3,5-triol) moiety, which consists of a benzene ring bearing one hydroxyl group at positions 1,3, and 5.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Benzenetriols and derivatives
Direct Parent
Phloroglucinols and derivatives
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Polyols / Hydrocarbon derivatives
Substituents
Phloroglucinol derivative / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Monocyclic benzene moiety / Polyol / Organic oxygen compound / Hydrocarbon derivative / Organooxygen compound / Aromatic homomonocyclic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
benzenetriol (CHEBI:16204) / a small molecule (CPD-16)

Drug created on October 20, 2016 19:31 / Updated on November 02, 2018 07:31