ContaminantDB: Thioridazine hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:08:31 UTC

Update Date

2016-11-09 01:16:12 UTC

Accession Number

CHEM020478

Identification

Common Name

Thioridazine hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Methylmercapto-10-(2-(N-methyl-2-piperidyl)ethyl)phenothiazine hydrochloride	ChEBI
Aldazine	ChEBI
Mallorol	ChEBI
Meleril	ChEBI
Mellaril	ChEBI
Mellaril hydrochloride	ChEBI
Mellerette	ChEBI
Melleretten	ChEBI
Melleril	ChEBI
Orsanil	ChEBI
Ridazin	ChEBI
Ridazine	ChEBI
Sonapax hydrochloride	ChEBI
Thioridazine chloride	ChEBI
Thioridazine HCL	ChEBI
Thioridazine-neurazpharm	MeSH
Apo-thioridazine	MeSH
Rideril	MeSH
Thiozine	MeSH
Apo thioridazine	MeSH
Thioridazine neurazpharm	MeSH
Thioridazine	MeSH
Melzine	MeSH
Thioridazineneurazpharm	MeSH
ApoThioridazine	MeSH
Melleryl	MeSH
Sonapax	MeSH
Pinewood brand OF thioridazine hydrochloride	MeSH
Roxane brand OF thioridazine hydrochloride	MeSH
Neurazpharm brand OF thioridazine hydrochloride	MeSH
Alphapharm brand OF thioridazine hydrochloride	MeSH
Novartis brand OF thioridazine	MeSH
Arzneimittelwerk dresden brand OF thioridazine	MeSH
Thioridazine novartis brand	MeSH
AWD.pharma brand OF thioridazine hydrochloride	MeSH
Apotex brand OF thioridazine hydrochloride	MeSH
Clonmel brand OF thioridazine hydrochloride	MeSH
DDSA brand OF thioridazine hydrochloride	MeSH

Chemical Formula

C₂₁H₂₇ClN₂S₂

Average Molecular Mass

407.035 g/mol

Monoisotopic Mass

406.130 g/mol

CAS Registry Number

130-61-0

IUPAC Name

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-(methylsulfanyl)-10H-phenothiazine hydrochloride

Traditional Name

thioridazine hydrochloride

SMILES

Cl.CSC1=CC2=C(SC3=CC=CC=C3N2CCC2CCCCN2C)C=C1

InChI Identifier

InChI=1S/C21H26N2S2.ClH/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23;/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3;1H

InChI Key

NZFNXWQNBYZDAQ-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
Thiophenol ether
Alkylarylthioether
Piperidine
Para-thiazine
Benzenoid
Tertiary amine
Tertiary aliphatic amine
Thioether
Azacycle
Sulfenyl compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Organosulfur compound
Organonitrogen compound
Hydrochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:48566 )

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	0.00086 g/L	ALOGPS
logP	5.93	ALOGPS
logP	5.47	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Basic)	8.93	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	113.52 m³·mol⁻¹	ChemAxon
Polarizability	43.1 Å³	ChemAxon
Number of Rings	4	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
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-004j-9872100000-99d9d091b65ebf46fd47	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-a919b755298f55dba03a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-a919b755298f55dba03a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-a919b755298f55dba03a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-aba97196c2569c967775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-aba97196c2569c967775	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-aba97196c2569c967775	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

DBSALT000503

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

Thioridazine

Chemspider ID

Not Available

ChEBI ID

48566

PubChem Compound ID

66062

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

Thioridazine hydrochloride (CHEM020478)

Structure for CHEM020478: Thioridazine hydrochloride