ContaminantDB: Prochlorperazine dimaleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:56:00 UTC

Update Date

2016-11-09 01:16:09 UTC

Accession Number

CHEM020227

Identification

Common Name

Prochlorperazine dimaleate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleate	ChEBI
2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleate	ChEBI
2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleate (1:2)	ChEBI
Prochloroproazine hydrogen maleate	ChEBI
Prochlorperazine bimaleate	ChEBI
Prochlorperazine dimaleate	ChEBI
Prochlorperazine hydrogen maleate	ChEBI
Prochlorperazinu dimaleat	ChEBI
Proclorperazine maleate	ChEBI
Compazine	Kegg
2-Chloro-10-(3-(1-methyl-4-piperazinyl)propyl)phenothiazine, dimaleic acid	Generator
2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine dimaleic acid	Generator
2-Chloro-10-(3-(4-methyl-1-piperazinyl)propyl)phenothiazine maleic acid (1:2)	Generator
Prochloroproazine hydrogen maleic acid	Generator
Prochlorperazine bimaleic acid	Generator
Prochlorperazine dimaleic acid	Generator
Prochlorperazine hydrogen maleic acid	Generator
Proclorperazine maleic acid	Generator
Prochlorperazine maleic acid	Generator
(Z)-But-2-enedioate;2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]phenothiazine	Generator
Salt, prochlorperazine edisylate	MeSH
Prochlorperazine maleate	MeSH
Prochlorperazine	MeSH
Edisylate salt, prochlorperazine	MeSH
Prochlorperazine edisylate salt	MeSH
Prochlorperazine edisylate	MeSH
Edisylate, prochlorperazine	MeSH
Maleate, prochlorperazine	MeSH

Chemical Formula

C₂₈H₃₂ClN₃O₈S

Average Molecular Mass

606.090 g/mol

Monoisotopic Mass

605.160 g/mol

CAS Registry Number

84-02-6

IUPAC Name

bis((2Z)-but-2-enedioic acid); 2-chloro-10-[3-(4-methylpiperazin-1-yl)propyl]-10H-phenothiazine

Traditional Name

compro; bis(maleic acid)

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CN1CCN(CCCN2C3=CC=CC=C3SC3=C2C=C(Cl)C=C3)CC1

InChI Identifier

InChI=1S/C20H24ClN3S.2C4H4O4/c1-22-11-13-23(14-12-22)9-4-10-24-17-5-2-3-6-19(17)25-20-8-7-16(21)15-18(20)24;2*5-3(6)1-2-4(7)8/h2-3,5-8,15H,4,9-14H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChI Key

DSKIOWHQLUWFLG-SPIKMXEPSA-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-methylpiperazine
N-alkylpiperazine
Para-thiazine
Aryl chloride
Aryl halide
1,4-diazinane
Dicarboxylic acid or derivatives
Piperazine
Unsaturated fatty acid
Benzenoid
Fatty acid
Fatty acyl
Tertiary amine
Tertiary aliphatic amine
Azacycle
Carboxylic acid
Carboxylic acid derivative
Thioether
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxygen compound
Organopnictogen compound
Organic oxide
Amine
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Carbonyl group
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

maleate salt (CHEBI:8436 )

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	0.011 g/L	ALOGPS
logP	4.67	ALOGPS
logP	4.38	ChemAxon
logS	-4.5	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	8	ChemAxon
Refractivity	109.81 m³·mol⁻¹	ChemAxon
Polarizability	41.88 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-f00ab14f730de33002b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-f00ab14f730de33002b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000009000-f00ab14f730de33002b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000009000-24d993f97e2738d6b735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000009000-24d993f97e2738d6b735	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000009000-24d993f97e2738d6b735	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

DBSALT000998

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

Prochlorperazine

Chemspider ID

Not Available

ChEBI ID

8436

PubChem Compound ID

5281032

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

Prochlorperazine dimaleate (CHEM020227)

Structure for CHEM020227: Prochlorperazine dimaleate