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    CAS 1613-37-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: Quinoline-n-oxide, 1613-37-2, Quinoline n-oxide, 1-oxidoquinolin-1-ium, Quinoline, 1-oxide, Quinoline oxide
    Molecular Formula
    C9H7NO
    Molecular Weight
    145.16  g/mol
    InChI Key
    GIIWGCBLYNDKBO-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-oxidoquinolin-1-ium
    2.1.2 InChI
    InChI=1S/C9H7NO/c11-10-7-3-5-8-4-1-2-6-9(8)10/h1-7H
    2.1.3 InChI Key
    GIIWGCBLYNDKBO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C2C(=C1)C=CC=[N+]2[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. Quinoline-n-oxide

    2. 1613-37-2

    3. Quinoline N-oxide

    4. 1-oxidoquinolin-1-ium

    5. Quinoline, 1-oxide

    6. Quinoline Oxide

    7. Quinolin-1-ium-1-olate

    8. Mfcd00006737

    9. Quinoline1-oxide

    10. Quinoline-1-oxide

    11. 1-oxido-quinolin-1-ium

    12. 1-oxidanidylquinolin-1-ium

    13. Schembl9531

    14. Chembl189783

    15. Dtxsid00167107

    16. Chebi:181573

    17. Zinc157019

    18. Baa61337

    19. Akos000279068

    20. Gs-6743

    21. Sb67448

    22. Sy059745

    23. Db-043486

    24. Ft-0633705

    25. Q0072

    26. Q0104

    27. H10194

    28. A810250

    29. Ac-907/25005594

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 145.16 g/mol
    Molecular Formula C9H7NO
    XLogP30.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass145.052763847 g/mol
    Monoisotopic Mass145.052763847 g/mol
    Topological Polar Surface Area25.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity138
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Pharmacology and Biochemistry
    4.1 Metabolism/Metabolites

    Quinoline 1-oxide is a known human metabolite of quinoline.

    S73 | METXBIODB | Metabolite Reaction Database from BioTransformer | DOI:10.5281/zenodo.4056560