Norcocaine

Synonyms: Norcocaine, "(-)-Norcocaine", "N-Demethylcocaine", "methyl (1S,3S,4R,5R)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-4-carboxylate", "8-Azabicyclo[3.2.1]octane-2-carboxylic acid, 3-(benzoyloxy)-, methyl ester, (1R,2R,3S,5S)- (9CI)"

Source: norcocaine is a minor metabolite of cocaine.

Identifiers:

IUPAC Name: methyl (1R,2R,3S,5S)-3-benzoyloxy-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number: 18717-72-1
PubChem ID: 644007
InChiKey: AYDBLCSLKNTEJL-RFQIPJPRSA-N
Canonical SMILES: COC(=O)C1C2CCC(N2)CC1OC(=O)C3=CC=CC=C3

Structural Properties:

Molecular Formula: C₁₆H₁₉NO₄
Molecular Weight: 289,330

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21

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3D structure (.sdf)
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Evidence Supporting This Chemical as an Emerging Contaminant

Riva, F., Castiglioni, S., Fattore, E., Manenti, A., Davoli, E., & Zuccato, E. (2018). Monitoring emerging contaminants in the drinking water of Milan and assessment of the human risk. International journal of hygiene and environmental health, 221(3), 451-457.

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2D-structure

3D-structure