ContaminantDB: Cetirizine dihydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:43:49 UTC

Update Date

2026-04-05 16:02:17 UTC

Accession Number

CHEM017905

Identification

Common Name

Cetirizine dihydrochloride

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
Zyrtec	Kegg
2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetate dihydrochloride	Generator
(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid	MeSH
Cetirizine	MeSH
Reactine	MeSH
Azupharma brand OF cetirizine dihydrochloride	MeSH
Dermapharm brand OF cetirizine dihydrochloride	MeSH
Krewel brand OF cetirizine dihydrochloride	MeSH
Lacer brand OF cetirizine dihydrochloride	MeSH
Pfizer brand OF cetirizine dihydrochloride	MeSH
Zirtek	MeSH
Alerlisin	MeSH
Aliud brand OF cetirizine dihydrochloride	MeSH
Ceti tad	MeSH
Cetirlan	MeSH
Ceterifug	MeSH
Cetil von CT	MeSH
Cetirizin azu	MeSH
Cetirizin basics	MeSH
Merck dura brand OF cetirizine dihydrochloride	MeSH
Sanofi synthelabo brand OF cetirizine dihydrochloride	MeSH
Wörwag brand OF cetirizine dihydrochloride	MeSH
Zetir	MeSH
Ceti-puren	MeSH
CetiLich	MeSH
Cetirigamma	MeSH
Rodleben brand OF cetirizine	MeSH
Virlix	MeSH
Voltric	MeSH
Wolff brand OF cetirizine dihydrochloride	MeSH
Cetidura	MeSH
Cetirizin al	MeSH
Dihydrochloride, cetirizine	MeSH
glaxo Wellcome brand OF cetirizine dihydrochloride	MeSH
TAD brand OF cetirizine dihydrochloride	MeSH
UCB brand OF cetirizine dihydrochloride	MeSH
CT-Arzneimittel brand OF cetirizine dihydrochloride	MeSH
Alpharma brand OF cetirizine dihydrochloride	MeSH
Basics brand OF cetirizine dihydrochloride	MeSH
Cetalerg	MeSH
Cetiderm	MeSH
Menarini brand OF cetirizine dihydrochloride	MeSH
Pfizer consumer healthcare brand OF cetirizine dihydrochloride	MeSH
UCB pharma brand OF cetirizine dihydrochloride	MeSH
AWD.pharma brand OF cetirizine dihydrochloride	MeSH
Lichtenstein brand OF cetirizine dihydrochloride	MeSH
United drug brand OF cetirizine dihydrochloride	MeSH

Chemical Formula

C₂₁H₂₇Cl₃N₂O₃

Average Molecular Mass

461.810 g/mol

Monoisotopic Mass

460.109 g/mol

CAS Registry Number

83881-52-1

IUPAC Name

2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid dihydrochloride

Traditional Name

cetirizine dihydrochloride

SMILES

Cl.Cl.OC(=O)COCCN1CCN(CC1)C(C1=CC=CC=C1)C1=CC=C(Cl)C=C1

InChI Identifier

InChI=1S/C21H25ClN2O3.2ClH/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26;;/h1-9,21H,10-16H2,(H,25,26);2*1H

InChI Key

PGLIUCLTXOYQMV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Chlorobenzene
Halobenzene
N-alkylpiperazine
Aralkylamine
Aryl halide
1,4-diazinane
Aryl chloride
Piperazine
Amino acid
Amino acid or derivatives
Tertiary aliphatic amine
Tertiary amine
Azacycle
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Organic nitrogen compound
Hydrochloride
Hydrocarbon derivative
Amine
Organic oxide
Carbonyl group
Organopnictogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.066 g/L	ALOGPS
logP	2.98	ALOGPS
logP	0.86	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.58	ChemAxon
pKa (Strongest Basic)	7.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	53.01 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	106.87 m³·mol⁻¹	ChemAxon
Polarizability	42.1 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udi-2592000000-6421da5fb677ff37e348	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000900000-1f9f9975e44663e6044d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0000900000-1f9f9975e44663e6044d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0000900000-1f9f9975e44663e6044d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000900000-e712be57d607bfde338c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000900000-e712be57d607bfde338c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000900000-e712be57d607bfde338c	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

DBSALT001214

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

Not Available

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

Cetirizine dihydrochloride (CHEM017905)

Structure for CHEM017905: Cetirizine dihydrochloride