Methylecgonidine

Synonyms: Methylecgonidine, "Anhydroecgonine methyl ester", "Ecgonidine methyl ester mesylate", "Anhydromethylecgonine", "(-)-Anhydroecgonine Methyl Ester", "Methyl Ecgonidine", "methyl (1S,5R)-8-methyl-8-azabicyclo[3.2.1]oct-3-ene-4-carboxylate", "(1R,5S)-methyl 8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate", "EDME", "Ecgonidine Methyl Ester"

Source: methylecgonidine is a pyrolysis product of crack cocaine.

Identifiers:

IUPAC Name: methyl (1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate
CAS Number: 43021-26-7
PubChem ID: 119478
InChiKey: MPSNEAHFGOEKBI-VXNVDRBHSA-N
Canonical SMILES: CN1C2CCC1C(=CC2)C(=O)OC

Structural Properties:

Molecular Formula: C₁₀H₁₅NO₂
Molecular Weight: 181,230

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 3
Number of atoms different from hydrogen: 13

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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.

External Links

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2D-structure

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