Ecgonine methyl ester

Synonyms: Ecgonine methyl ester, "Methyl ecgonine", "ecgonine methylester", "Methylecgonine", "methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate", "3-hydroxy-8-methyl-8-aza-bicyclo[3.2.1]octane-2-carboxylic acid methyl ester", "(1R,2R,3S,5S)-2-(methoxycarbonyl)tropan-3-ol"

Source: Ecgonine methyl ester is a major metabolite of cocaine.

Identifiers:

IUPAC Name: methyl (1R,2R,3S,5S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
CAS Number: 01/09/7143
PubChem ID: 104904
InChiKey: QIQNNBXHAYSQRY-UYXSQOIJSA-N
Canonical SMILES: CN1C2CCC1C(C(C2)O)C(=O)OC

Structural Properties:

Molecular Formula: C₁₀H₁₇NO₃
Molecular Weight: 199,250

Pharmacophore Features:

Number of bond donors: 1
Number of bond acceptors: 4
Number of atoms different from hydrogen: 14

Downloads

2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

Search Similar molecules

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

PubChem

PubMed (general search)

PubMed (search as emerging contaminant)

2D-structure

3D-structure