Benzoylecgonine
Synonyms: benzoylecgonine, "O-Benzoylecgonine", "(-)-Benzoylecgonine", "o-Benzoyl-(-)-ecgonine", "Ecgonine benzoate", "3-(Benzoyloxy)-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid", "519-09-5", "UNII-5353I8I6YS", "CHEBI:41001", "Benzoylecgonine hydrate", "Benzoylecgonine solution", "(1R,2R,3S,5S)-8-methyl-3-[(phenylcarbonyl)oxy]-8-azabicyclo[3.2.1]octane-2-carboxylic acid", "Benzoylecogonine", "BEG", "(1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylic acid".
Source: Benzoylecgonine is a metabolyte of cocaine
Identifiers:
IUPAC Name: (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylic acid
CAS Number: 519-09-5
PubChem ID: 448223
InChiKey: GVGYEFKIHJTNQZ-RFQIPJPRSA-N
Canonical SMILES: CN1C2CCC1C(C(C2)OC(=O)C3=CC=CC=C3)C(=O)O
Structural Properties:
Molecular Formula: C16H19NO4
Molecular Weight: 289.33
Pharmacophore Features:
Number of bond donors: 1
Number of bond acceptors: 5
Number of atoms different from hydrogen: 21
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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)
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Evidence Supporting This Chemical as an Emerging Contaminant
Russo, D., Spasiano, D., Vaccaro, M., Cochran, K. H., Richardson, S. D., Andreozzi, R., ... & Marotta, R. (2016). Investigation on the removal of the major cocaine metabolite (benzoylecgonine) in water matrices by UV254/H2O2 process by using a flow microcapillary film array photoreactor as an efficient experimental tool.?Water research,?89, 375-383.
Li Puma, G., Russo, D., Spasiano, D., Vaccaro, M., Cochran, K. H., Richardson, S. D., ... & Marotta, R. (2016). Investigation on the removal of the major cocaine metabolite (benzoylecgonine) in water matrices by UV254/H2O2 process by using a flow microcapillary film array photoreactor as an efficient experimental tool.
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2D-structure
3D-structure
