ContaminantDB: Trimeprazine

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:26:14 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022266

Identification

Common Name

Trimeprazine

Class

Small Molecule

Description

A phenothiazine derivative that is used as an antipruritic.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Trimeprazine	Kegg
Repeltin	Kegg
Methylpromazine	Kegg
Alimemazine	KEGG
Trimeperazine	HMDB
Nedeltran	MeSH, HMDB
Evans brand OF alimemazine tartrate	MeSH, HMDB
Panectyl	MeSH, HMDB
Pierre fabre brand OF alimemazine	MeSH, HMDB
Rhône poulenc rorer brand OF alimemazine tartrate	MeSH, HMDB
Rhône-poulenc rorer brand OF alimemazine tartrate	MeSH, HMDB
Spansule	MeSH, HMDB
Théralène	MeSH, HMDB
Isobutrazine	MeSH, HMDB
Variargil	MeSH, HMDB
Alimemazine italfarmaco brand	MeSH, HMDB
Allergan brand OF alimemazine tartrate	MeSH, HMDB
italfarmaco Brand OF alimemazine	MeSH, HMDB
Vallergan	MeSH, HMDB

Chemical Formula

C₁₈H₂₂N₂S

Average Molecular Mass

298.446 g/mol

Monoisotopic Mass

298.150 g/mol

CAS Registry Number

84-96-8

IUPAC Name

dimethyl[2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine

Traditional Name

trimeprazine

SMILES

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

InChI Identifier

InChI=1S/C18H22N2S/c1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20/h4-11,14H,12-13H2,1-3H3

InChI Key

ZZHLYYDVIOPZBE-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:9725 )

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	0.0084 g/L	ALOGPS
logP	4.82	ALOGPS
logP	4.41	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Basic)	9.42	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	4	ChemAxon
Refractivity	93.37 m³·mol⁻¹	ChemAxon
Polarizability	34.83 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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)	splash10-0a4i-9010000000-3652afb69d877d9e3ef5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9240000000-3d6ddecfeef1ce4ea2a2	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-1192000000-93fd466d9dd2ccc3c679	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9010000000-3652afb69d877d9e3ef5	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0a4i-9240000000-3d6ddecfeef1ce4ea2a2	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0002-1192000000-93fd466d9dd2ccc3c679	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-08fr-7190000000-0f8a5eefc8992f88c42e	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	splash10-0f6t-0390000000-d19c7e0d929f71a4ad36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-3790000000-934bfb5b005b12a5e73d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0pc3-9310000000-63ebd221a8008ee5907e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0190000000-2baf4399efd26ce01a1a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000b-0950000000-4297ad548b801681761c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-2900000000-a79d6af3311c241ede5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0090000000-6922163e7f4e54a0d111	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pba-7390000000-e48c69f05dd0b61fb4a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9330000000-2a742cf0712cb4007fb6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0090000000-974be3fbdd37312b3898	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0590000000-923a0af0890995a5d8a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03ds-0970000000-966b5b52892fcd5adc27	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

DB01246

HMDB ID

HMDB0259468

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

Alimemazine

Chemspider ID

5373

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C07172

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Trimeprazine (CHEM022266)

Structure for CHEM022266: Trimeprazine