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    CAS 1126-61-0

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1126-61-0, Hydroxychavicol, 4-allylbenzene-1,2-diol, 4-allylcatechol, 2-hydroxychavicol, 3,4-dihydroxy-allylbenzene
    Molecular Formula
    C9H10O2
    Molecular Weight
    150.17  g/mol
    InChI Key
    FHEHIXJLCWUPCZ-UHFFFAOYSA-N
    FDA UNII
    FG58C4J9BR
    4-allylpyrocatechol is a natural product found in Dracaena draco, Piper retrofractum, and other organisms with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-prop-2-enylbenzene-1,2-diol
    2.1.2 InChI
    InChI=1S/C9H10O2/c1-2-3-7-4-5-8(10)9(11)6-7/h2,4-6,10-11H,1,3H2
    2.1.3 InChI Key
    FHEHIXJLCWUPCZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C=CCC1=CC(=C(C=C1)O)O
    2.2 Other Identifiers
    2.2.1 UNII
    FG58C4J9BR
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-hydroxychavicol

    2. Hydroxychavicol

    2.3.2 Depositor-Supplied Synonyms

    1. 1126-61-0

    2. Hydroxychavicol

    3. 4-allylbenzene-1,2-diol

    4. 4-allylcatechol

    5. 2-hydroxychavicol

    6. 3,4-dihydroxy-allylbenzene

    7. 4-prop-2-enylbenzene-1,2-diol

    8. 1,2-benzenediol, 4-(2-propenyl)-

    9. Desmethylisoeugenol

    10. Fg58c4j9br

    11. 4-(prop-2-en-1-yl)benzene-1,2-diol

    12. 4-(2-propenyl)-1,2-benzenediol

    13. Hydroxychavicol; 4-allylpyrocatechol

    14. Ccris 1524

    15. 4-allylbenzene-1,2-d

    16. Hydroxy Chavicol

    17. P-allylcatechol

    18. 4-allyl-1,2-benzenediol

    19. Unii-fg58c4j9br

    20. Hydroxychavicol, 2-

    21. Hydroxychavicolhydroxychavicol

    22. Schembl43300

    23. 1,2-dihydroxy-4-allylbenzene

    24. 4-allyl-1,2-dihydroxybenzene

    25. Chembl111134

    26. Dtxsid20150112

    27. Zinc586482

    28. Bcp29736

    29. Hy-n1887

    30. Bbl029399

    31. Bdbm50267733

    32. Mfcd01548379

    33. Stk046904

    34. Akos005384863

    35. Cs-7492

    36. 4-allylpyrocatechol, Analytical Standard

    37. As-58835

    38. A894552

    39. W-200844

    40. 4-allylcatechol; 2-hydroxychavicol Pound>>hydroxychavicol

    2.4 Create Date
    2005-07-09
    3 Chemical and Physical Properties
    Molecular Weight 150.17 g/mol
    Molecular Formula C9H10O2
    XLogP30.8
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass150.068079557 g/mol
    Monoisotopic Mass150.068079557 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity134
    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

    Hydroxychavicol is a known human metabolite of eugenol.

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