CHEBI:3561 - cetirizine

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ChEBI Name cetirizine
ChEBI ID CHEBI:3561
Definition A member of the class of piperazines that is piperazine in which the hydrogens attached to nitrogen are replaced by a (4-chlorophenyl)(phenyl)methyl and a 2-(carboxymethoxy)ethyl group respectively.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C21H25ClN2O3
Net Charge 0
Average Mass 388.88800
Monoisotopic Mass 388.155
InChI InChI=1S/C21H25ClN2O3/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)
InChIKey ZKLPARSLTMPFCP-UHFFFAOYSA-N
SMILES OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Bronsted acid
A molecular entity capable of donating a hydron to an acceptor (Bronsted base).
(via oxoacid )
Biological Role(s): H1-receptor antagonist
H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): H1-receptor antagonist
H1-receptor antagonists are the drugs that selectively bind to but do not activate histamine H1 receptors, thereby blocking the actions of endogenous histamine.
anti-allergic agent
A drug used to treat allergic reactions.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing cetirizine (CHEBI:3561) has role anti-allergic agent (CHEBI:50857)
cetirizine (CHEBI:3561) has role environmental contaminant (CHEBI:78298)
cetirizine (CHEBI:3561) has role H1-receptor antagonist (CHEBI:37955)
cetirizine (CHEBI:3561) has role xenobiotic (CHEBI:35703)
cetirizine (CHEBI:3561) is a ether (CHEBI:25698)
cetirizine (CHEBI:3561) is a monocarboxylic acid (CHEBI:25384)
cetirizine (CHEBI:3561) is a monochlorobenzenes (CHEBI:83403)
cetirizine (CHEBI:3561) is a piperazines (CHEBI:26144)
IUPAC Name
(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
INNs Sources
cetirizina ChemIDplus
cétirizine ChEBI
cetirizine KEGG DRUG
cetirizinum ChemIDplus
Synonym Source
Cetirizin ChEBI
Database Links Databases
581 DrugCentral
C07778 KEGG COMPOUND
Cetirizine Wikipedia
D07662 KEGG DRUG
DB00341 DrugBank
HMDB0005032 HMDB
LSM-1544 LINCS
View more database links
Registry Numbers Types Sources
7227333 Reaxys Registry Number Reaxys
83881-51-0 CAS Registry Number KEGG COMPOUND
83881-51-0 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
15850951 PubMed citation Europe PMC
20455340 PubMed citation Europe PMC
8103703 PubMed citation Europe PMC
Last Modified
22 February 2017