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Chemical Entities of Biological Interest Ontology
Last uploaded:
December 1, 2024
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| Preferred Name | cetirizine | |
| Synonyms |
cetirizinum cetirizine Cetirizin cetirizina (2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid |
|
| Definitions |
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. |
|
| ID |
http://purl.obolibrary.org/obo/CHEBI_3561 |
|
| charge |
0
|
|
| database_cross_reference |
Wikipedia:Cetirizine LINCS:LSM-1544 HMDB:HMDB0005032 PMID:15850951 Reaxys:7227333 PMID:20455340 CAS:83881-51-0 DrugBank:DB00341 KEGG:C07778 PMID:8103703 Drug_Central:581 KEGG:D07662
|
|
| 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.
|
|
| formula |
C21H25ClN2O3
|
|
| has role |
http://purl.obolibrary.org/obo/CHEBI_37955 http://purl.obolibrary.org/obo/CHEBI_35703 |
|
| has_exact_synonym |
(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid
|
|
| has_obo_namespace |
chebi_ontology
|
|
| has_related_synonym |
cetirizinum cetirizine Cetirizin cetirizina
|
|
| id |
CHEBI:3561
|
|
| in_subset | ||
| 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
|
|
| label |
cetirizine
|
|
| mass |
388.88800
|
|
| monoisotopicmass |
388.15537
|
|
| notation |
CHEBI:3561
|
|
| prefLabel |
cetirizine
|
|
| smiles |
OC(=O)COCCN1CCN(CC1)C(c1ccccc1)c1ccc(Cl)cc1
|
|
| treeView |
http://purl.obolibrary.org/obo/CHEBI_83403 http://purl.obolibrary.org/obo/CHEBI_25698 |
|
| subClassOf |
http://purl.obolibrary.org/obo/CHEBI_83403 http://purl.obolibrary.org/obo/CHEBI_25698 |
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