Sulfobromophthalein

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
Sulfobromophthalein
Accession Number
DB13215
Type
Small Molecule
Groups
Experimental
Description

Sulfobromophthalein or otherwise called bromsulphthalein is used as a test of liver function in humans 1.

Structure
Thumb
Synonyms
Not Available
Categories
UNII
0C2P5QKL36
CAS number
297-83-6
Weight
Average: 794.03
Monoisotopic: 789.644891
Chemical Formula
C20H10Br4O10S2
InChI Key
OHTXTCNTQJFRIG-UHFFFAOYSA-N
InChI
InChI=1S/C20H10Br4O10S2/c21-15-13-14(16(22)18(24)17(15)23)20(34-19(13)27,7-1-3-9(25)11(5-7)35(28,29)30)8-2-4-10(26)12(6-8)36(31,32)33/h1-6,25-26H,(H,28,29,30)(H,31,32,33)
IUPAC Name
2-hydroxy-5-[4,5,6,7-tetrabromo-1-(4-hydroxy-3-sulfophenyl)-3-oxo-1,3-dihydro-2-benzofuran-1-yl]benzene-1-sulfonic acid
SMILES
OC1=CC=C(C=C1S(O)(=O)=O)C1(OC(=O)C2=C1C(Br)=C(Br)C(Br)=C2Br)C1=CC(=C(O)C=C1)S(O)(=O)=O

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. SANFORD M. ROSENTHAL, EDWIN C. WHITE: Clinical Application of the Bromsulphalein Test for Hepatic Function JAMA. 1925 April 11;84(15):1112-1114.
External Links
KEGG Compound
C11363
ChemSpider
5152
BindingDB
50300126
ChEBI
63836
ChEMBL
CHEMBL574431
Wikipedia
Bromsulphthalein
ATC Codes
V04CE02 — Sulfobromophthalein

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 Solubility0.00799 mg/mLALOGPS
logP1.04ALOGPS
logP7.09ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)-3.4ChemAxon
pKa (Strongest Basic)-6.5ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area175.5 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity142.77 m3·mol-1ChemAxon
Polarizability56.42 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
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, 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 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 / Benzenesulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Benzenesulfonyl compounds / 1-hydroxy-2-unsubstituted benzenoids / Aryl bromides / Vinylogous halides / Sulfonyls / Organosulfonic acids / Lactones
show 7 more
Substituents
Benzofuranone / Isobenzofuranone / Phthalide / Benzenesulfonate / Isocoumaran / Benzenesulfonyl group / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / 1-hydroxy-2-unsubstituted benzenoid / Phenol
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organobromine compound, 2-benzofurans, phenols, organosulfonic acid (CHEBI:63836)

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