ContaminantDB: Profenamine

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:26:29 UTC

Update Date

2016-11-09 01:23:01 UTC

Accession Number

CHEM043920

Identification

Common Name

Profenamine

Class

Small Molecule

Description

A member of the class of phenothiazines that is phenothiazine in which the hydrogen attached to the nitrogen is substituted by a 2-(diethylamino)propyl group. An antimuscarinic, it is used as the hydrochloride for the symptomatic treatment of Parkinson's disease.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
10-(2-Diethylaminopropyl)phenothiazine	ChEBI
10-[2-(Diethylamino)-1-propyl]phenothiazine	ChEBI
10-[2-(Diethylamino)-2-methylethyl]phenothiazine	ChEBI
10-[2-(Diethylamino)propyl]phenothiazine	ChEBI
2-Diethylamino-1-propyl-N-dibenzoparathiazine	ChEBI
Ethopropazine	ChEBI
N,N-Diethyl-1-(10H-phenothiazin-10-yl)-2-propanamine	ChEBI
N,N-Diethyl-alpha-methyl-10H-phenothiazine-10-ethanamine	ChEBI
Profenamina	ChEBI
Profenaminum	ChEBI
N,N-Diethyl-a-methyl-10H-phenothiazine-10-ethanamine	Generator
N,N-Diethyl-α-methyl-10H-phenothiazine-10-ethanamine	Generator
Aethopropropazin	HMDB
Athapropazine	HMDB
Athopropazin	HMDB
Ethapropazine	HMDB
Ethopromazine	HMDB
Etopropezina	HMDB
Fempropazine	HMDB
Fenpropazina	HMDB
Isopthazine	HMDB
Isotazin	HMDB
Isothazine	HMDB
Isothiazine	HMDB
Phenopropazine	HMDB
Phenoprozine	HMDB
Prodierazine	HMDB
Profenamine	HMDB
Profenamine monohydrochloride	HMDB
Prophenamine	HMDB
Prophenaminum	HMDB
Lysivane	MeSH, HMDB
Profenamine hydrochloride	MeSH, HMDB
Parsitan	MeSH, HMDB
Parsidol	MeSH, HMDB
Ethopropazine hydrochloride	MeSH, HMDB

Chemical Formula

C₁₉H₂₄N₂S

Average Molecular Mass

312.472 g/mol

Monoisotopic Mass

312.166 g/mol

CAS Registry Number

522-00-9

IUPAC Name

diethyl[1-(10H-phenothiazin-10-yl)propan-2-yl]amine

Traditional Name

ethopropazine

SMILES

CCN(CC)C(C)CN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/C19H24N2S/c1-4-20(5-2)15(3)14-21-16-10-6-8-12-18(16)22-19-13-9-7-11-17(19)21/h6-13,15H,4-5,14H2,1-3H3

InChI Key

CDOZDBSBBXSXLB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenothiazines. These are polycyclic aromatic compounds containing a phenothiazine moiety, which is a linear tricyclic system that consists of a two benzene rings joined by a para-thiazine ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzothiazines

Sub Class

Phenothiazines

Direct Parent

Phenothiazines

Alternative Parents

Substituents

Phenothiazine
Alkyldiarylamine
Diarylthioether
Aryl thioether
Tertiary aliphatic/aromatic amine
Para-thiazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organonitrogen compound
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

phenothiazines (CHEBI:313639 )
tertiary amino compound (CHEBI:313639 )

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	0.0052 g/L	ALOGPS
logP	5.75	ALOGPS
logP	5	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	9.6	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	6.48 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98 m³·mol⁻¹	ChemAxon
Polarizability	36.34 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-add857d98ef29f21b7b8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-31728da531ce58ffd47f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0w29-2971000000-c72e808a24ef57c33eef	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-add857d98ef29f21b7b8	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-1900000000-31728da531ce58ffd47f	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0w29-2971000000-c72e808a24ef57c33eef	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gvk-7490000000-bef89aa8a01a6818d5f1	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0319000000-f9eb1eae4d3106ba96c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01ox-4691000000-b059098487f2f1ec08b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00g0-9320000000-f93dea7e53c94e491478	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0019000000-7846101ba71705bb04ba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0w2a-1894000000-569e9e8bdedcdfec95b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-3910000000-fc9170b8a01d37752f47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0009000000-b6c288bc9cf2d6b362aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-0397000000-5a47475c5ac3ec27012e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03dj-0791000000-dfe945bb0f6130536252	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0519000000-1c833ce963042958cab8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-9734000000-4b1eac12a1b36ee58248	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-3920000000-35b6cacc575ddd14297b	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

DB00392

HMDB ID

HMDB0257075

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

Ethopropazine

Chemspider ID

3174

ChEBI ID

313639

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

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=17459789

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=6539933

Profenamine (CHEM043920)

Structure for CHEM043920: Profenamine