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cocaethylene (Q4586731)

From Wikidata
chemical compound
  • ethylbenzoylecgonine
  • benzoylecgonine ethyl ester
  • ethyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
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Language Label Description Also known as
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    English
    cocaethylene
    chemical compound
    • ethylbenzoylecgonine
    • benzoylecgonine ethyl ester
    • ethyl (2R,3S)-3-benzoyloxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

    Statements

    chemical structure
    BERJAYA
    Cocaethylene-2D-skeletal.png
    1,100 × 770; 46 KB
    0 references
    chemical formula
    C₁₈H₂₃NO₄
    1 reference
    stated in
    PubChem
    canonical SMILES
    CCOC(=O)C1C2CCC(N2C)CC1OC(=O)C3=CC=CC=C3
    1 reference
    stated in
    PubChem
    retrieved
    14 December 2018
    title
    Cocaethylene (English)
    PubChem CID
    644006
    isomeric SMILES
    CCOC(=O)[C@@H]1[C@H]2CC[C@H](N2C)C[C@@H]1OC(=O)C3=CC=CC=C3
    1 reference
    stated in
    PubChem
    retrieved
    14 December 2018
    title
    Cocaethylene (English)
    PubChem CID
    644006
    mass
    317.162708216 dalton
    1 reference
    based on heuristic
    inferred from isomeric SMILES

    Identifiers

    InChIKey
    NMPOSNRHZIWLLL-XUWVNRHRSA-N
    1 reference
    stated in
    PubChem
    retrieved
    14 December 2018
    title
    Cocaethylene (English)
    PubChem CID
    644006
    EC number
    637-078-6
    1 reference
    stated in
    ECHA Substance Infocard database
    ECHA Substance Infocard ID
    100.164.816
    retrieved
    27 December 2018
    title
    Cocaethylene (English)
    quotation
    CAS no.: 529-38-4 (English)
     
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