ContaminantDB: Trazodone hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:49:29 UTC

Update Date

2016-11-09 01:15:43 UTC

Accession Number

CHEM018001

Identification

Common Name

Trazodone hydrochloride

Class

Small Molecule

Description

A hydrochloride salt prepared from equimolar amounts of trazodone and hydrogen chloride.

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-(3-(4-(m-Chlorophenyl)-1-piperazinyl)propyl)-S-triazolo(4,3-a)pyridin-3(2H)-one monohydrochloride	ChEBI
Desyrel	ChEBI
Trazodone HCL	ChEBI
apo Trazodone	MeSH
Aventis brand OF trazodone hydrochloride	MeSH
Farma lepori brand OF trazodone hydrochloride	MeSH
Gen-trazodone	MeSH
Novopharm brand OF trazodone hydrochloride	MeSH
Nu pharm brand OF trazodone hydrochloride	MeSH
Pharmascience brand OF trazodone hydrochloride	MeSH
Searle brand OF trazodone hydrochloride	MeSH
Trazodon neuraxpharm	MeSH
Trazodon-neuraxpharm	MeSH
Trazodone	MeSH
Apotex brand OF trazodone hydrochloride	MeSH
Apothecon brand OF trazodone hydrochloride	MeSH
Aventis pharma brand OF trazodone hydrochloride	MeSH
Genpharm brand OF trazodone hydrochloride	MeSH
Hexal brand OF trazodone hydrochloride	MeSH
novo Trazodone	MeSH
Nu-pharm brand OF trazodone hydrochloride	MeSH
PMS-Trazodone	MeSH
Trazon	MeSH
Trittico	MeSH
Bristol myers squibb brand OF trazodone hydrochloride	MeSH
Deprax	MeSH
Nu-trazodone	MeSH
Ratiopharm brand OF trazodone hydrochloride	MeSH
Thombran	MeSH
ratio Trazodone	MeSH
apo-Trazodone	MeSH
Boehringer ingelheim brand OF trazodone hydrochloride	MeSH
Bristol-myers squibb brand OF trazodone hydrochloride	MeSH
Gen trazodone	MeSH
Molipaxin	MeSH
novo-Trazodone	MeSH
Nu trazodone	MeSH
PMS Trazodone	MeSH
Sidmark brand OF trazodone hydrochloride	MeSH
Tradozone	MeSH
Trazodon hexal	MeSH
Neuraxpharm brand OF trazodone hydrochloride	MeSH
ratio-Trazodone	MeSH
TrazodonNeuraxpharm	MeSH
RatioTrazodone	MeSH

Chemical Formula

C₁₉H₂₃Cl₂N₅O

Average Molecular Mass

408.325 g/mol

Monoisotopic Mass

407.128 g/mol

CAS Registry Number

25332-39-2

IUPAC Name

2-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-2H,3H-[1,2,4]triazolo[4,3-a]pyridin-3-one hydrochloride

Traditional Name

trazodone hydrochloride

SMILES

Cl.ClC1=CC(=CC=C1)N1CCN(CCCN2N=C3C=CC=CN3C2=O)CC1

InChI Identifier

InChI=1S/C19H22ClN5O.ClH/c20-16-5-3-6-17(15-16)23-13-11-22(12-14-23)8-4-10-25-19(26)24-9-2-1-7-18(24)21-25;/h1-3,5-7,9,15H,4,8,10-14H2;1H

InChI Key

OHHDIOKRWWOXMT-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Aryl 1,2,4-triazol-3-one
Triazolopyridine
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Chlorobenzene
Pyridinone
Halobenzene
N-alkylpiperazine
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Azole
Heteroaromatic compound
1,2,4-triazole
Triazole
Tertiary amine
Tertiary aliphatic amine
Azacycle
Amine
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

hydrochloride (CHEBI:9655 )

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	0.29 g/L	ALOGPS
logP	2.68	ALOGPS
logP	3.13	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.39 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	105.88 m³·mol⁻¹	ChemAxon
Polarizability	40.28 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-0709000000-bcb8d6418083688757f9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-002b-2900000000-864a5465238b8263111a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000900000-6a5dd286a2d10129efce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000900000-6a5dd286a2d10129efce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000900000-6a5dd286a2d10129efce	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-72ec9d98579de7d2cbe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-72ec9d98579de7d2cbe9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-72ec9d98579de7d2cbe9	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

DBSALT000344

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

Trazodone

Chemspider ID

Not Available

ChEBI ID

9655

PubChem Compound ID

62935

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

Trazodone hydrochloride (CHEM018001)

Structure for CHEM018001: Trazodone hydrochloride