ContaminantDB: Thiethylperazine malate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:14:19 UTC

Update Date

2016-11-09 01:15:48 UTC

Accession Number

CHEM018419

Identification

Common Name

Thiethylperazine malate

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Torecan	Kegg
2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioate)	Generator
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioate)	Generator
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioic acid)	Generator
Thiethylperazine malate	KEGG
Thiethylperazine malic acid	Generator
Norzine	MeSH
Novartis brand OF thiethlperazine	MeSH
Novartis brand OF thiethlperazine maleate	MeSH
Purdue frederick brand OF thiethlperazine	MeSH
Roxane brand OF thiethlperazine maleate	MeSH
Thiethlperazine novartis brand	MeSH
Thiethylperazine	MeSH
Thiethylperazine maleate (2:1)	MeSH
Bis(malate)
thiethylperazine
2-(Ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
bis(2-hydroxybutanedioate)
2-(Ethylsulphanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine
bis(2-hydroxybutanedioic acid)

Chemical Formula

C₃₀H₄₁N₃O₁₀S₂

Average Molecular Mass

667.790 g/mol

Monoisotopic Mass

667.223 g/mol

CAS Registry Number

52239-63-1

IUPAC Name

2-(ethylsulfanyl)-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine; bis(2-hydroxybutanedioic acid)

Traditional Name

bis(malic acid); thiethylperazine

SMILES

OC(CC(O)=O)C(O)=O.OC(CC(O)=O)C(O)=O.CCSC1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(C)CC2)C=C1

InChI Identifier

InChI=1S/C22H29N3S2.2C4H6O5/c1-3-26-18-9-10-22-20(17-18)25(19-7-4-5-8-21(19)27-22)12-6-11-24-15-13-23(2)14-16-24;2*5-2(4(8)9)1-3(6)7/h4-5,7-10,17H,3,6,11-16H2,1-2H3;2*2,5H,1H2,(H,6,7)(H,8,9)

InChI Key

GTHHLZDYRHLACN-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
Beta-hydroxy acid
Short-chain hydroxy acid
N-methylpiperazine
N-alkylpiperazine
Alkylarylthioether
Benzenoid
Fatty acid
Alpha-hydroxy acid
Para-thiazine
1,4-diazinane
Dicarboxylic acid or derivatives
Hydroxy acid
Piperazine
Tertiary aliphatic amine
Tertiary amine
Secondary alcohol
Azacycle
Sulfenyl compound
Carboxylic acid derivative
Carboxylic acid
Thioether
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Carbonyl group
Amine
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Organic nitrogen compound
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

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	0.0049 g/L	ALOGPS
logP	5.12	ALOGPS
logP	4.66	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	8.4	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	12	ChemAxon
Refractivity	122.56 m³·mol⁻¹	ChemAxon
Polarizability	46.82 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0000009000-cff1bad22f5402f8ca8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0000009000-cff1bad22f5402f8ca8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-0000009000-cff1bad22f5402f8ca8c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0000009000-d99efe93cb492cb8da5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0000009000-d99efe93cb492cb8da5f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-014i-0000009000-d99efe93cb492cb8da5f	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

DBSALT001328

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

11954258

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

Thiethylperazine malate (CHEM018419)

Structure for CHEM018419: Thiethylperazine malate