ContaminantDB: Acetophenazine dimaleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:22:09 UTC

Update Date

2016-11-09 01:16:02 UTC

Accession Number

CHEM019653

Identification

Common Name

Acetophenazine dimaleate

Class

Small Molecule

Description

A maleate salt obtained by combining acetophenazine with two molar equivalents of maleic acid.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-(2-Hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleate	ChEBI
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleate	ChEBI
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleate (1:2) (salt)	ChEBI
2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate	ChEBI
Acetophenazine maleate	ChEBI
Tindal maleate	ChEBI
Tindal	Kegg
1-(2-Hydroxyethyl)-4-(3-(2-acetyl-10-phenothiazinyl)propyl)piperazine dimaleic acid	Generator
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone dimaleic acid	Generator
10-(3-(4-(2-Hydroxyethyl)-1-piperazinyl)propyl)phenothiazin-2-yl methyl ketone maleic acid (1:2) (salt)	Generator
2-Acetyl-10-(3-(4-(b-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate	Generator
2-Acetyl-10-(3-(4-(b-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acid	Generator
2-Acetyl-10-(3-(4-(beta-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acid	Generator
2-Acetyl-10-(3-(4-(β-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleate	Generator
2-Acetyl-10-(3-(4-(β-hydroxyethyl)piperazinyl)propyl)phenothiazine dimaleic acid	Generator
Acetophenazine maleic acid	Generator
Tindal maleic acid	Generator
Acetophenazine dimaleic acid	Generator
Acetophenazine, (Z)-2-maleate (1:2) salt	MeSH
Acetophenazine	MeSH
Acetophenazine, ion (1+)	MeSH
(Z)-But-2-enedioate;1-[10-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl]phenothiazin-2-yl]ethanone	Generator

Chemical Formula

C₃₁H₃₇N₃O₁₀S

Average Molecular Mass

643.710 g/mol

Monoisotopic Mass

643.220 g/mol

CAS Registry Number

5714-00-1

IUPAC Name

bis((2Z)-but-2-enedioic acid); 1-(10-{3-[4-(2-hydroxyethyl)piperazin-1-yl]propyl}-10H-phenothiazin-2-yl)ethan-1-one

Traditional Name

acetophenazine; bis(maleic acid)

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.[H]\C(=C(/[H])C(O)=O)C(O)=O.CC(=O)C1=CC2=C(SC3=CC=CC=C3N2CCCN2CCN(CCO)CC2)C=C1

InChI Identifier

InChI=1S/C23H29N3O2S.2C4H4O4/c1-18(28)19-7-8-23-21(17-19)26(20-5-2-3-6-22(20)29-23)10-4-9-24-11-13-25(14-12-24)15-16-27;2*5-3(6)1-2-4(7)8/h2-3,5-8,17,27H,4,9-16H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-

InChI Key

NUKVZKPNSKJGBK-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
Acetophenone
Tertiary aliphatic/aromatic amine
Aryl thioether
Aryl ketone
Aryl alkyl ketone
N-alkylpiperazine
Fatty acid
Fatty acyl
Piperazine
Dicarboxylic acid or derivatives
Benzenoid
1,4-diazinane
Unsaturated fatty acid
Para-thiazine
1,2-aminoalcohol
Ketone
Tertiary aliphatic amine
Tertiary amine
Thioether
Alkanolamine
Carboxylic acid derivative
Carboxylic acid
Azacycle
Organic oxide
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Carbonyl group
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Not Available

External Descriptors

maleate salt (CHEBI:2402 )

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	0.06 g/L	ALOGPS
logP	3.48	ALOGPS
logP	2.65	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	15.46	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.02 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	121.7 m³·mol⁻¹	ChemAxon
Polarizability	46.83 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	splash10-0006-0000009000-2b5bf6ce94caa5b10e8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000009000-2b5bf6ce94caa5b10e8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000009000-2b5bf6ce94caa5b10e8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000009000-4713616158c02a156ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000009000-4713616158c02a156ab5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000009000-4713616158c02a156ab5	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

DBSALT001415

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

Acetophenazine

Chemspider ID

Not Available

ChEBI ID

2402

PubChem Compound ID

5281082

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14064235

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=14212064

Acetophenazine dimaleate (CHEM019653)

Structure for CHEM019653: Acetophenazine dimaleate