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CHEBI:189518 - Cetirizine n-oxide
| Formula | C21H25ClN2O4 |
| Net Charge | 0 |
| Average Mass | 404.894 |
| Monoisotopic Mass | 404.15028 |
| SMILES | O=C(O)COCC[N+]1([O-])CCN(C(c2ccccc2)c2ccc(Cl)cc2)CC1 |
| InChI | InChI=1S/C21H25ClN2O4/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)23-10-12-24(27,13-11-23)14-15-28-16-20(25)26/h1-9,21H,10-16H2,(H,25,26) |
| InChIKey | IVDOUUOLLFEMJQ-UHFFFAOYSA-N |
| Species of Metabolite | Component | Source | Comments |
|---|---|---|---|
| Oryza sativa (ncbitaxon:4530) | leaf sheath (BTO:0005094) | MetaboLights (MTBLS3518) |
| ChEBI Ontology |
|---|
| Outgoing Relation(s) |
| Cetirizine n-oxide (CHEBI:189518) is a diarylmethane (CHEBI:51614) |
| IUPAC Name |
|---|
| 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]-1-oxidopiperazin-1-ium-1-yl]ethoxy]acetic acid |
| Manual Xrefs | Databases |
|---|---|
| 21896624 | ChemSpider |
| Registry Numbers | Sources |
|---|---|
| CAS:1076199-80-8 | ChemIDplus |