Cocaethylene

Synonyms: cocaethylene, "Homococaine", "Ethyl benzoylecgonine", "Cocaethyline", "Benzoylethylecgonin", "Homocaine", "Cocethyline", "Ethylbenzoylecgonine", "benzoylecgonine ethyl ester", "Ethyl cocaine", "ethyl (1S,3S,4R,5R)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-4-carboxylate", "Cocaethylin"

Source: Cocaethylene is a narcotic produced in vivo when cocaine and ethanol are administered concomitantly.

Identifiers:

IUPAC Name: ethyl (1R,2R,3S,5S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number: 529-38-4
PubChem ID: 644006
InChiKey: NMPOSNRHZIWLLL-XUWVNRHRSA-N
Canonical SMILES: CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3

Structural Properties:

Molecular Formula: C₁₈H₂₃NO₄
Molecular Weight: 317,400

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 5
Number of atoms different from hydrogen: 23

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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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