Cetirizine

Synonyms: cetirizine, "Cetirizina", "Virlix", "Cetirizinum", "Cetirizin", "Setir", "Cetryn", "Ziptek", "Zirtek", "Hitrizin Film Tablet", "Zyrlex", "2-(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid", "(2-(4-((4-Chlorophenyl)phenylmethyl)-1-piperazinyl)ethoxy)acetic acid", "Zerviate", "Alerlisin", "Zyrtec-D", "(2-{4-[(4-chlorophenyl)(phenyl)methyl]piperazin-1-yl}ethoxy)acetic acid".

Source: The antihistamine cetirizine is a commonly used pharmaceutical.

Identifiers:

IUPAC Name: 2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]acetic acid
CAS Number: 83881-51-0
PubChem ID: 2678
InChiKey: ZKLPARSLTMPFCP-UHFFFAOYSA-N
Canonical SMILES: C1CN(CCN1CCOCC(=O)O)C(C2=CC=CC=C2)C3=CC=C(C=C3)Cl

Structural Properties:

Molecular Formula: C₂₁H₂₅ClN₂O₃
Molecular Weight: 388.9

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 27

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Evidence Supporting This Chemical as an Emerging Contaminant

Hermes, N., Jewell, K., Wick, A., & Ternes, T. (2018). Quantification of more than 150 micropollutants including transformation products in aqueous samples by liquid chromatography-tandem mass spectrometry using scheduled multiple reaction monitoring. Journal of Chromatography A, 1531, 64?73.

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2D-structure

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