ContaminantDB: Fluoperazine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:00:51 UTC

Update Date

2026-04-05 17:58:37 UTC

Accession Number

CHEM018121

Identification

Common Name

Fluoperazine dihydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Trifluoromethyl-10-(3'-(1-methyl-4-piperazinyl)propyl)phenothiazine dihydrochloride	ChEBI
Trifluoperazine dihydrochloride	ChEBI
Trifluoperazine HCL	ChEBI
Trifluoroperazine dihydrochloride	ChEBI
Trifluperazine dihydrochloride	ChEBI
Stelazine	Kegg
Flupazine	MeSH
Trifluoperazine	MeSH
Trifluperazine	MeSH
ApoTrifluoperazine	MeSH
Eskazine	MeSH
Trifluoroperazine	MeSH
Apo trifluoperazine	MeSH
Terfluzine	MeSH
Apo-trifluoperazine	MeSH
Triftazin	MeSH
Scios brand OF trifluoperazine hydrochloride	MeSH
Rhone poulenc rorer brand OF trifluoperazine hydrochloride	MeSH
Rhone-poulenc rorer brand OF trifluoperazine hydrochloride	MeSH
Allphar brand OF trifluoperazine hydrochloride	MeSH
Apotex brand OF trifluoperazine hydrochloride	MeSH
GlaxoSmithKline brand OF trifluoperazine hydrochloride	MeSH
Link brand OF trifluoperazine hydrochloride	MeSH
Psicofarma brand OF trifluoperazine hydrochloride	MeSH
SmithKline beecham brand OF trifluoperazine hydrochloride	MeSH

Chemical Formula

C₂₁H₂₆Cl₂F₃N₃S

Average Molecular Mass

480.417 g/mol

Monoisotopic Mass

479.118 g/mol

CAS Registry Number

440-17-5

IUPAC Name

10-[3-(4-methylpiperazin-1-yl)propyl]-2-(trifluoromethyl)-10H-phenothiazine dihydrochloride

Traditional Name

trifluoperazine dihydrochloride

SMILES

Cl.Cl.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(C=C3)C(F)(F)F)CC1

InChI Identifier

InChI=1S/C21H24F3N3S.2ClH/c1-25-11-13-26(14-12-25)9-4-10-27-17-5-2-3-6-19(17)28-20-8-7-16(15-18(20)27)21(22,23)24;;/h2-3,5-8,15H,4,9-14H2,1H3;2*1H

InChI Key

BXDAOUXDMHXPDI-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
N-alkylpiperazine
N-methylpiperazine
Para-thiazine
1,4-diazinane
Piperazine
Benzenoid
Tertiary aliphatic amine
Tertiary amine
Azacycle
Thioether
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organofluoride
Organohalogen compound
Organopnictogen compound
Amine
Alkyl halide
Hydrochloride
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:9710 )

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	0.0088 g/L	ALOGPS
logP	4.87	ALOGPS
logP	4.66	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Basic)	8.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	9.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	110.98 m³·mol⁻¹	ChemAxon
Polarizability	42.03 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-014i-0190000000-2cf60f5feed4a6bd0903	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0210900000-c9f7a6645e61152d8d72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-0190000000-2cf60f5feed4a6bd0903	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0000900000-a4d2f1ce1736661eed55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001i-0000900000-a4d2f1ce1736661eed55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0000900000-a4d2f1ce1736661eed55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-004i-0000900000-570daaa24ef938f5e790	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-0000900000-570daaa24ef938f5e790	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0000900000-570daaa24ef938f5e790	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

DBSALT000569

HMDB ID

Not Available

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

Trifluoperazine

Chemspider ID

Not Available

ChEBI ID

9710

PubChem Compound ID

66064

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Fluoperazine dihydrochloride (CHEM018121)

Structure for CHEM018121: Fluoperazine dihydrochloride