1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole

Synonyms: 1-(2-hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole, "Metronidazole-OH", "Hydroxy Metronidazole", "2-(Hydroxymethyl)-5-nitro-1H-imidazole-1-ethanol", "Hydroxymetronidazole", "Metronidazole-hydroxy"

Source: 1-(2-Hydroxyethyl)-2-hydroxymethyl-5-nitroimidazole is a metabolite of metronidazole

Identifiers:

IUPAC Name: 2-[2-(hydroxymethyl)-5-nitroimidazol-1-yl]ethanol
CAS Number: 4812-40-2
PubChem ID: 121858
InChiKey: AEHPOYAOLCAMIU-UHFFFAOYSA-N
Canonical SMILES: C1=C(N(C(=N1)CO)CCO)[N+](=O)[O-]

Structural Properties:

Molecular Formula: C₆H₉N₃O₄
Molecular Weight: 187,150

Pharmacophore Features:

Number of bond donors: 2
Number of bond acceptors: 5
Number of atoms different from hydrogen: 13

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Evidence Supporting This Chemical as an Emerging Contaminant

Banjac, Z., Ginebreda, A., Kuzmanovic, M., Marc?, R., Nadal, M., Riera, J. M., & Barcel?, D. (2015). Emission factor estimation of ca. 160 emerging organic microcontaminants by inverse modeling in a Mediterranean river basin (Llobregat, NE Spain). Science of the Total Environment, 520, 241-252.

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