NAV

Bromochlorosalicylanilide

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

Identification

Generic Name
Bromochlorosalicylanilide
DrugBank Accession Number
DB13696
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 326.57
Monoisotopic: 324.950519
Chemical Formula
C13H9BrClNO2
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.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
D01AE01 — Bromochlorosalicylanilide
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Salicylamides / 3-halobenzoic acids and derivatives / Benzamides / P-bromophenols / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Bromobenzenes / Chlorobenzenes / Aryl bromides / Aryl chlorides
show 9 more
Substituents
1-hydroxy-2-unsubstituted benzenoid / 3-halobenzoic acid or derivatives / 4-bromophenol / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl chloride / Aryl halide / Benzamide / Benzanilide
show 23 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
6GK715PWMQ
CAS number
3679-64-9
InChI Key
QBSGXIBYUQJHMJ-UHFFFAOYSA-N
InChI
InChI=1S/C13H9BrClNO2/c14-8-1-6-12(17)11(7-8)13(18)16-10-4-2-9(15)3-5-10/h1-7,17H,(H,16,18)
IUPAC Name
5-bromo-N-(4-chlorophenyl)-2-hydroxybenzamide
SMILES
OC1=CC=C(Br)C=C1C(=O)NC1=CC=C(Cl)C=C1

References

General References
Not Available
ChemSpider
69679
ChEBI
135394
ChEMBL
CHEMBL153192
ZINC
ZINC000000001178
Wikipedia
Bromochlorosalicylanilide

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 Solubility0.0168 mg/mLALOGPS
logP4.9ALOGPS
logP4.13Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)7.49Chemaxon
pKa (Strongest Basic)-4.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area49.33 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity76 m3·mol-1Chemaxon
Polarizability27.4 Å3Chemaxon
Number of Rings2Chemaxon
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0udj-2930000000-f8f00c08729246790a8f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-52f6c0c5f1fba4dbba32
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0409000000-99b8d2764a963aba88c1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0619000000-7e3f9939902cdd057d5c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0901000000-e16a09d7751676b97c9d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufr-4900000000-52bfa404bf9e5c8d6226
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00xs-1900000000-6007d5a85b3995666bd7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-159.67284
predicted
DeepCCS 1.0 (2019)
[M+H]+162.03084
predicted
DeepCCS 1.0 (2019)
[M+Na]+168.12398
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:46 / Updated at June 12, 2020 16:53