ContaminantDB: Azaclorzine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:43:57 UTC

Update Date

2026-04-06 14:07:12 UTC

Accession Number

CHEM018980

Identification

Common Name

Azaclorzine

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
Nonachlazine	MeSH
Nonakhlazin	MeSH
Nonachlazin	MeSH

Chemical Formula

C₂₂H₂₄ClN₃OS

Average Molecular Mass

413.960 g/mol

Monoisotopic Mass

413.133 g/mol

CAS Registry Number

49864-70-2

IUPAC Name

1-(2-chloro-10H-phenothiazin-10-yl)-3-{octahydropyrrolo[1,2-a]piperazin-2-yl}propan-1-one

Traditional Name

1-(2-chlorophenothiazin-10-yl)-3-{hexahydro-1H-pyrrolo[1,2-a]piperazin-2-yl}propan-1-one

SMILES

ClC1=CC2=C(SC3=CC=CC=C3N2C(=O)CCN2CCN3CCCC3C2)C=C1

InChI Identifier

InChI=1S/C22H24ClN3OS/c23-16-7-8-21-19(14-16)26(18-5-1-2-6-20(18)28-21)22(27)9-11-24-12-13-25-10-3-4-17(25)15-24/h1-2,5-8,14,17H,3-4,9-13,15H2

InChI Key

ZQTOZLYOIRKCPL-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
Beta amino acid or derivatives
Diarylthioether
Aryl thioether
N-alkylpiperazine
Para-thiazine
Aryl chloride
Aryl halide
1,4-diazinane
Piperazine
N-alkylpyrrolidine
Benzenoid
Tertiary carboxylic acid amide
Pyrrolidine
Tertiary amine
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Thioether
Azacycle
Carboxylic acid derivative
Hydrocarbon derivative
Organohalogen compound
Organochloride
Organonitrogen compound
Carbonyl group
Organooxygen compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organic oxide
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	0.013 g/L	ALOGPS
logP	3.83	ALOGPS
logP	3.99	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	18.45	ChemAxon
pKa (Strongest Basic)	9.85	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	116.64 m³·mol⁻¹	ChemAxon
Polarizability	44.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0240900000-631d41b6afbee9d4407f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-001r-4981200000-283e6479023f6b33f561	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-8590000000-c760d048b1cde514e942	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0101900000-6a5fa32bae5f51254476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0598100000-9b7caf0c06d187f813c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001m-9660000000-24fe74f1f618dd6fa693	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

39526

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

Azaclorzine (CHEM018980)

Structure for CHEM018980: Azaclorzine