cetirizine (CHEBI:3561)

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CHEBI:3561 - cetirizine

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ChEBI ID	CHEBI:3561
ChEBI Name	cetirizine
Stars
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.
Last Modified	22 February 2017
Downloads	Molfile

Formula	C21H25ClN2O3
Net Charge	0
Average Mass	388.895
Monoisotopic Mass	388.15537
SMILES	O=C(O)COCCN1CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1
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

Wikipedia

Roles Classification

Chemical Roles:	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 (Brønsted base).
Biological Roles:	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.
Applications:	anti-allergic agent A drug used to treat allergic reactions. 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.

ChEBI Ontology

Outgoing Relation(s)
	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	Source
cetirizine	KEGG DRUG
cetirizinum	ChemIDplus
cetirizina	ChemIDplus
cétirizine	ChEBI

Synonym	Source
Cetirizin	ChEBI

Manual Xrefs	Databases
C07778	KEGG COMPOUND
D07662	KEGG DRUG
DB00341	DrugBank
Cetirizine	Wikipedia
HMDB0005032	HMDB
LSM-1544	LINCS
581	DrugCentral

Registry Numbers	Sources
Reaxys:7227333	Reaxys
CAS:83881-51-0	KEGG COMPOUND
CAS:83881-51-0	ChemIDplus

Citations