ContaminantDB: Trimeprazine tartrate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:12:31 UTC

Update Date

2016-11-09 01:15:47 UTC

Accession Number

CHEM018396

Identification

Common Name

Trimeprazine tartrate

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
(2R,3S)-2,3-Dihydroxybutanedioate; bis(dimethyl[(2S)-2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine)	Generator
Trimeprazine tartric acid	Generator
Theralen	MeSH
Theraline	MeSH
Temaril	MeSH

Chemical Formula

C₄₀H₅₀N₄O₆S₂

Average Molecular Mass

746.980 g/mol

Monoisotopic Mass

746.317 g/mol

CAS Registry Number

4330-99-8

IUPAC Name

(2R,3S)-2,3-dihydroxybutanedioic acid; bis(dimethyl[(2S)-2-methyl-3-(10H-phenothiazin-10-yl)propyl]amine)

Traditional Name

(-)-tartaric acid; bis(dimethyl[(2S)-2-methyl-3-(phenothiazin-10-yl)propyl]amine)

SMILES

[H][C@](O)(C(O)=O)[C@]([H])(O)C(O)=O.[H][C@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12.[H][C@](C)(CN(C)C)CN1C2=CC=CC=C2SC2=CC=CC=C12

InChI Identifier

InChI=1S/2C18H22N2S.C4H6O6/c2*1-14(12-19(2)3)13-20-15-8-4-6-10-17(15)21-18-11-7-5-9-16(18)20;5-1(3(7)8)2(6)4(9)10/h2*4-11,14H,12-13H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/t2*14-;1-,2+/m00./s1

InChI Key

AJZJIYUOOJLBAU-ZYIUJVGZSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as piperazine carboxamides. These are heterocyclic compounds containing a piperazine ring substituted by one or more carboxamide group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Piperazine carboxamides

Alternative Parents

Substituents

Piperazine-1-carboxamide
Tricarboxylic acid or derivatives
N-methylpiperazine
N-alkylpiperazine
Alpha-hydroxy acid
Hydroxy acid
Tertiary alcohol
Urea
Tertiary aliphatic amine
Tertiary amine
Carbonic acid derivative
Azacycle
Carboxylic acid derivative
Carboxylic acid
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Alcohol
Organic oxide
Carbonyl group
Amine
Organic nitrogen compound
Aliphatic heteromonocyclic 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	0.0084 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	11	ChemAxon
Refractivity	93.37 m³·mol⁻¹	ChemAxon
Polarizability	33.83 Å³	ChemAxon
Number of Rings	6	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	splash10-0002-0000000900-5dacc55f6b6baada32d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000000900-5dacc55f6b6baada32d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000000900-5dacc55f6b6baada32d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000000900-af008ae1f63d1047494c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000000900-af008ae1f63d1047494c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000000900-af008ae1f63d1047494c	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

Not Available

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

6604495

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

Trimeprazine tartrate (CHEM018396)

Structure for CHEM018396: Trimeprazine tartrate