ContaminantDB: Propafenone

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-22 05:03:16 UTC

Update Date

2016-11-09 01:15:45 UTC

Accession Number

CHEM018187

Identification

Common Name

Propafenone

Class

Small Molecule

Description

An antiarrhythmia agent that is particularly effective in ventricular arrhythmias. It also has weak beta-blocking activity. The drug is generally well tolerated.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-(2-Hydroxy-3-(propylamino)propoxy)phenyl)-3-phenyl-1-propanone	ChEBI
2-(2'-Hydroxy-3'-propylaminopropoxy)-omega-phenylpropiophenone	ChEBI
Propafenona	ChEBI
Propafenonum	ChEBI
Propafenon hexal	Kegg
Abbott brand OF propafenone hydrochloride	HMDB
Aliud brand OF propafenone hydrochloride	HMDB
Arythmol	HMDB
Knoll brand OF propafenone hydrochloride	HMDB
Merck dura brand OF propafenone hydrochloride	HMDB
Propafenone hydrochloride, (R)-isomer	HMDB
Propafenone, (+-)-isomer	HMDB
Propafenone, (R)-isomer	HMDB
Q-Pharm brand OF propafenone hydrochloride	HMDB
SA-79	HMDB
Apotex brand OF propafenone hydrochloride	HMDB
Azupharma brand OF propafenone hydrochloride	HMDB
Fenoprain	HMDB
Hydrochloride, propafenone	HMDB
Kendrick brand OF propafenone hydrochloride	HMDB
Nistaken	HMDB
Pintoform	HMDB
Propafenon al	HMDB
Rytmogenat	HMDB
SA 79	HMDB
TAD brand OF propafenone hydrochloride	HMDB
Alpharma brand OF propafenone hydrochloride	HMDB
Apo-propafenone	HMDB
Baxarytmon	HMDB
Cuxafenon	HMDB
Juta brand OF propafenone hydrochloride	HMDB
Jutanorm	HMDB
Norfenon	HMDB
Propafenon minden	HMDB
Propafenone hydrochloride	HMDB
Propafenone hydrochloride, (S)-isomer	HMDB
Propafenone, (S)-isomer	HMDB
Rythmol	HMDB
Rytmonorm	HMDB
Hexal brand OF propafenone	HMDB
Prolecofen	HMDB
Propamerck	HMDB
Rytmo-puren	HMDB

Chemical Formula

C₂₁H₂₇NO₃

Average Molecular Mass

341.444 g/mol

Monoisotopic Mass

341.199 g/mol

CAS Registry Number

54063-53-5

IUPAC Name

1-{2-[2-hydroxy-3-(propylamino)propoxy]phenyl}-3-phenylpropan-1-one

Traditional Name

propafenone

SMILES

CCCNCC(O)COC1=CC=CC=C1C(=O)CCC1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO3/c1-2-14-22-15-18(23)16-25-21-11-7-6-10-19(21)20(24)13-12-17-8-4-3-5-9-17/h3-11,18,22-23H,2,12-16H2,1H3

InChI Key

JWHAUXFOSRPERK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as linear 1,3-diarylpropanoids. These are organic compounds with a structure based on a C6-C3-C6 skeleton, where the two benzene rings are not linked together.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Linear 1,3-diarylpropanoids

Sub Class

Not Available

Direct Parent

Linear 1,3-diarylpropanoids

Alternative Parents

Substituents

Linear 1,3-diarylpropanoid
Alkyl-phenylketone
Butyrophenone
Phenylketone
Benzoyl
Phenol ether
Phenoxy compound
Aryl ketone
Aryl alkyl ketone
Alkyl aryl ether
Benzenoid
Monocyclic benzene moiety
1,2-aminoalcohol
Secondary alcohol
Ketone
Secondary amine
Secondary aliphatic amine
Ether
Organic oxide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organopnictogen compound
Alcohol
Hydrocarbon derivative
Amine
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

secondary alcohol (CHEBI:63619 )
secondary amino compound (CHEBI:63619 )
aromatic ketone (CHEBI:63619 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0076 g/L	ALOGPS
logP	3.1	ALOGPS
logP	3.54	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	14.09	ChemAxon
pKa (Strongest Basic)	9.63	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	58.56 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	100.21 m³·mol⁻¹	ChemAxon
Polarizability	39.75 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00fu-9661000000-5a3b283abe6f4fa18370	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-5941000000-1bd9e888e17c18e5eda6	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014l-0938000000-4fc047fb73a9c112ee9e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0009000000-8e7611116e2e4a94aec8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-0900000000-6ff611d8723c8022f29a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-014i-0900000000-cf7e72fbf28789c8e096	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009000000-e42eaceeda61852a1d45	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0900000000-4e2f8790ce24653b645d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-4259000000-db02fbdb690f6a7abda6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9331000000-1670ffe4cfbdee77edf4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-9300000000-98775b8539725e2733e6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-002f-1279000000-b0a57792d0fdae6c0f21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-2490000000-353b7cfa03ccff93c167	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000x-6920000000-1a80cf689c71ff876908	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0119000000-0f23d8f92480b0f437ab	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-9532000000-8fbea5d6d30d45f689d8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9400000000-f3c5e2f9dc21ab65ee70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0193000000-b84f5acad0c86a19dd12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-054o-6690000000-300ca25f1c8bcdc4878d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052b-6930000000-6b52076ab2a13bc3af5d	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01182

HMDB ID

HMDB0015313

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=8777484

Propafenone (CHEM018187)

Structure for CHEM018187: Propafenone