Acetylcodeine

Synonyms: Acetylcodeine, "6-Acetylcodeine", "7,8-Didehydro-4,5alpha-epoxy-3-methoxy-17-methylmorphinan-6alpha-ol acetate", "6-Monoacetylcodeine", "[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinoline-7-yl] acetate"

Source: Acetylcodeine is one of the major impurities present in illicitly manufactured heroin.

Identifiers:

IUPAC Name: [(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate
CAS Number: 6703-27-1
PubChem ID: 5486550
InChiKey: MFXFQKMUCYHPFQ-BKRJIHRRSA-N
Canonical SMILES: CC(=O)OC1C=CC2C3CC4=C5C2(C1OC5=C(C=C4)OC)CCN3C

Structural Properties:

Molecular Formula: C₂₀H₂₃NO₄
Molecular Weight: 341,400

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 5
Number of atoms different from hydrogen: 25

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