Metoprolol acid

Synonyms: Metoprolol acid, "Atenolol acid", "[4-(2-Hydroxy-3-isopropylamino-propoxy)-phenyl]-acetic acid", "2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid", "4-(2-Hydroxy-3-((1-methylethyl)amino)propoxy)benzeneacetic acid", "2-(4-(2-Hydroxy-3-(isopropylamino)propoxy)phenyl)acetic acid"

Source: Metoprolol Acid is an acidicmetabolite of metoprolol.

Identifiers:

IUPAC Name: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetic acid
CAS Number: 56392-14-4
PubChem ID: 62936
InChiKey: PUQIRTNPJRFRCZ-UHFFFAOYSA-N
Canonical SMILES: CC(C)NCC(COC1=CC=C(C=C1)CC(=O)O)O

Structural Properties:

Molecular Formula: C₁₄H₂₁NO₄
Molecular Weight: 267,320

Pharmacophore Features:

Number of bond donors: 3
Number of bond acceptors: 5
Number of atoms different from hydrogen: 19

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Evidence Supporting This Chemical as an Emerging Contaminant

Peng, Y., Fang, W., Krauss, M., Brack, W., Wang, Z., Li, F., & Zhang, X. (2018). Screening hundreds of emerging organic pollutants (EOPs) in surface water from the Yangtze River Delta (YRD): occurrence, distribution, ecological risk. Environmental pollution, 241, 484-493.

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