NAV

Sulfobromophthalein

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

Identification

Generic Name
Sulfobromophthalein
DrugBank Accession Number
DB13215
Background

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

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 794.03
Monoisotopic: 789.644891
Chemical Formula
C20H10Br4O10S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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.
DrugInteraction
Integrate drug-drug
interactions in your software
ZavegepantThe serum concentration of Zavegepant can be increased when it is combined with Sulfobromophthalein.
Food Interactions
Not Available

Categories

ATC Codes
V04CE02 — Sulfobromophthalein
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 / 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
1-hydroxy-2-unsubstituted benzenoid / 1-sulfo,2-unsubstituted aromatic compound / Aromatic heteropolycyclic compound / Aryl bromide / Aryl halide / Arylsulfonic acid or derivatives / Benzenesulfonate / Benzenesulfonyl group / Benzenoid / Benzofuranone
show 22 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
organobromine compound, 2-benzofurans, phenols, organosulfonic acid (CHEBI:63836)
Affected organisms
Not Available

Chemical Identifiers

UNII
0C2P5QKL36
CAS number
297-83-6
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

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. [Article]
KEGG Compound
C11363
ChemSpider
5152
BindingDB
50300126
RxNav
10212
ChEBI
63836
ChEMBL
CHEMBL574431
ZINC
ZINC000003831484
Wikipedia
Bromsulfthalein

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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/MSsplash10-006x-0000000900-24f2015f7668c2821090
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0000002900-8a346cb8c263457ab62d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0000000900-172fe94e257ff14db6b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0000119000-b7127a3223ad41218d87
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-1100000900-81ac35aaab9ece0d0a71
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9400010000-5eea4812477750a3c149
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-212.01323
predicted
DeepCCS 1.0 (2019)
[M+H]+214.40878
predicted
DeepCCS 1.0 (2019)
[M+Na]+220.3213
predicted
DeepCCS 1.0 (2019)

Transporters

Details1. Sodium/bile acid cotransporter
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
Actions
Inhibitor
General Function
Virus receptor activity
Specific Function
The hepatic sodium/bile acid uptake system exhibits broad substrate specificity and transports various non-bile acid organic compounds as well. It is strictly dependent on the extracellular presenc...
Gene Name
SLC10A1
Uniprot ID
Q14973
Uniprot Name
Sodium/bile acid cotransporter
Molecular Weight
38118.64 Da
References
  1. FDA Drug Development and Drug Interactions: Table of Substrates, Inhibitors and Inducers [Link]
  2. FDA table of interactions [Link]

Drug created at June 23, 2017 20:37 / Updated at March 14, 2023 09:13