Acetaminophen Glucuronide

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  • Identifiers

    CAS number
    16110-10-4

    Molecular formula
    C14H17NO8

    SMILES
    CC(=O)NC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)C(=O)O)O)O)O

    Safety labels

    Irritant
    Irritant

  • Odor profile

    Fragrance
    Odorless 71.02%
    Savory 30.9%
    Sweet 26.61%
    Milky 23.44%
    Meaty 23.36%
    Bitter 21.16%
    Cooked 20.48%
    Vanilla 19.38%
    Roasted 17.9%
    Burnt 17.66%

     

    Flavor
    Odorless 51.22%
    Bitter 49.12%
    Mild 28.55%
    Very mild 28.49%
    Bland 27.57%
    Sweet-like 24.8%
    Yeast 19.81%
    Orange flower 19.71%
    Cadaverous 19.61%
    Cardboard 19.18%

     

    Odor impact est.
    Odorless

  • Properties

    XLogP3-AA
    -0.8

    pKa est.
    5.92 (weak acid)

    Molecular weight
    327.29 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Ultra slow

    Boiling point est.
    1662°C

    Flash point

    • 270.31 ˚C est.

  • Synonyms

    • Acetaminophen glucuronide
    • 16110-10-4
    • Paracetamol glucuronide
    • (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
    • 4-acetamidophenol glucuronide
    • 8BE7G9R76X
    • DTXSID30936449
    • beta-D-Glucopyranosiduronic acid, 4-(acetylamino)phenyl
    • RefChem:108870
    • DTXCID401365057
    • 4-acetamidophenyl beta-D-glucopyranosiduronic acid
    • Acetaminophen D-glucuronide
    • (2S,3s,4s,5r,6s)-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
    • UNII-8BE7G9R76X
    • 4-GLUCURONOSIDOACETANILIDE
    • paracetamol-glucuronide
    • Sodium (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylate
    • Paracetamol-O-D-glucuronide
    • CHEMBL1647
    • SCHEMBL935911
    • 4-(acetylamino)phenyl beta-D-glucopyranosiduronic acid
    • CHEBI:32636
    • p-Acetylaminophenol-O-D-glucuronide
    • Acetaminophen glucuronide (Standard)
    • p-Acetamidophenyl beta-D-glucuronide
    • MFCD03094680
    • AKOS030211071
    • HY-113083R
    • MA09392
    • acetaminophen O-beta-D-glucosiduronic acid
    • HY-113083
    • Acetaminophen beta-D-glucuronide, Min. 95%
    • CS-0059518
    • NS00006214
    • 4-acetamidophenyl b-D-glucopyranosiduronic acid
    • 4-acetamidophenyl b-delta-glucopyranosiduronic acid
    • Paracetamol beta-D-glucuronide, analytical standard
    • 4-acetamidophenyl beta-delta-glucopyranosiduronic acid
    • Q27115028
    • 4-(acetylamino)phenyl beta-delta-glucopyranosiduronic acid
    • .BETA.-D-GLUCOPYRANOSIDURONIC ACID, 4-(ACETYLAMINO)PHENYL
    • (2S,3S,4S,5R,6S)-6-(4-Acetamidophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acid
    • 16110-10-4

  • Applications

    Acetaminophen Glucuronide (CAS 16110-10-4) is primarily used in pharmaceutical research and analytical chemistry, serving as a metabolite standard and reference material for LC-MS/MS and other assays used to quantify acetaminophen and its glucuronide conjugate in biological samples; it is commonly employed in pharmacokinetic and toxicology studies to characterize glucuronidation pathways, in vitro UDP-glucuronosyltransferase (UGT) activity assays, and method development for metabolite profiling and biomonitoring; researchers may use it as a calibration material or tracer in metabolomics workflows and educational laboratories, with use subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 6.81
    methanol 24.38
    isopropanol 2.49
    water 16.87
    ethyl acetate 0.38
    n-propanol 3.72
    acetone 3.65
    n-butanol 1.98
    acetonitrile 0.8
    DMF 131.84
    toluene 0.13
    isobutanol 1.15
    1,4-dioxane 4.34
    methyl acetate 0.68
    THF 11.71
    2-butanone 1.56
    n-pentanol 0.89
    sec-butanol 2.02
    n-hexane 0.06
    ethylene glycol 46.26
    NMP 73.62
    cyclohexane 0.12
    DMSO 491.45
    n-butyl acetate 0.22
    n-octanol 0.7
    chloroform 0.07
    n-propyl acetate 0.28
    acetic acid 30.6
    dichloromethane 0.09
    cyclohexanone 3.31
    propylene glycol 30.6
    isopropyl acetate 0.28
    DMAc 102.57
    2-ethoxyethanol 27.69
    isopentanol 1.33
    n-heptane 0.12
    ethyl formate 1.5
    1,2-dichloroethane 0.17
    n-hexanol 0.69
    2-methoxyethanol 95.22
    isobutyl acetate 0.11
    tetrachloromethane 0.06
    n-pentyl acetate 0.27
    transcutol 15.83
    n-heptanol 0.84
    ethylbenzene 0.11
    MIBK 0.67
    2-propoxyethanol 10.02
    tert-butanol 3.2
    MTBE 0.43
    2-butoxyethanol 5.04
    propionic acid 3.9
    o-xylene 0.21
    formic acid 180.18
    diethyl ether 0.6
    m-xylene 0.14
    p-xylene 0.13
    chlorobenzene 0.04
    dimethyl carbonate 2.18
    n-octane 0.07
    formamide 175.6
    cyclopentanone 6.49
    2-pentanone 1.19
    anisole 0.46
    cyclopentyl methyl ether 1.69
    gamma-butyrolactone 7.54
    1-methoxy-2-propanol 31.02
    pyridine 1.52
    3-pentanone 0.88
    furfural 8.87
    n-dodecane 0.04
    diethylene glycol 28.8
    diisopropyl ether 0.15
    tert-amyl alcohol 2.32
    acetylacetone 2.31
    n-hexadecane 0.05
    acetophenone 0.85
    methyl propionate 1.17
    isopentyl acetate 0.27
    trichloroethylene 0.24
    n-nonanol 0.75
    cyclohexanol 2.15
    benzyl alcohol 1.18
    2-ethylhexanol 0.37
    isooctanol 0.59
    dipropyl ether 0.77
    1,2-dichlorobenzene 0.06
    ethyl lactate 2.1
    propylene carbonate 1.6
    n-methylformamide 40.2
    2-pentanol 0.91
    n-pentane 0.07
    1-propoxy-2-propanol 4.53
    1-methoxy-2-propyl acetate 1.32
    2-(2-methoxypropoxy) propanol 6.59
    mesitylene 0.12
    ε-caprolactone 2.53
    p-cymene 0.12
    epichlorohydrin 3.32
    1,1,1-trichloroethane 0.06
    2-aminoethanol 45.84
    morpholine-4-carbaldehyde 44.55
    sulfolane 41.44
    2,2,4-trimethylpentane 0.03
    2-methyltetrahydrofuran 2.15
    n-hexyl acetate 0.48
    isooctane 0.01
    2-(2-butoxyethoxy)ethanol 8.41
    sec-butyl acetate 0.16
    tert-butyl acetate 0.56
    decalin 0.04
    glycerin 97.72
    diglyme 15.54
    acrylic acid 7.23
    isopropyl myristate 0.27
    n-butyric acid 2.48
    acetyl acetate 0.37
    di(2-ethylhexyl) phthalate 0.63
    ethyl propionate 0.38
    nitromethane 24.58
    1,2-diethoxyethane 1.1
    benzonitrile 0.33
    trioctyl phosphate 0.53
    1-bromopropane 0.09
    gamma-valerolactone 21.37
    n-decanol 0.59
    triethyl phosphate 0.65
    4-methyl-2-pentanol 0.48
    propionitrile 0.53
    vinylene carbonate 1.48
    1,1,2-trichlorotrifluoroethane 16.45
    DMS 0.62
    cumene 0.09
    2-octanol 0.43
    2-hexanone 0.5
    octyl acetate 0.44
    limonene 0.2
    1,2-dimethoxyethane 17.92
    ethyl orthosilicate 0.57
    tributyl phosphate 0.52
    diacetone alcohol 5.23
    N,N-dimethylaniline 0.69
    acrylonitrile 1.11
    aniline 0.66
    1,3-propanediol 33.29
    bromobenzene 0.03
    dibromomethane 0.06
    1,1,2,2-tetrachloroethane 0.33
    2-methyl-cyclohexyl acetate 0.51
    tetrabutyl urea 1.4
    diisobutyl methanol 0.31
    2-phenylethanol 0.8
    styrene 0.09
    dioctyl adipate 0.69
    dimethyl sulfate 8.81
    ethyl butyrate 0.41
    methyl lactate 9.53
    butyl lactate 1.26
    diethyl carbonate 0.34
    propanediol butyl ether 6.28
    triethyl orthoformate 0.68
    p-tert-butyltoluene 0.13
    methyl 4-tert-butylbenzoate 2.09
    morpholine 10.19
    tert-butylamine 0.7
    n-dodecanol 0.44
    dimethoxymethane 20.81
    ethylene carbonate 0.99
    cyrene 11.31
    2-ethoxyethyl acetate 0.68
    2-ethylhexyl acetate 0.18
    1,2,4-trichlorobenzene 0.12
    4-methylpyridine 0.83
    dibutyl ether 0.42
    2,6-dimethyl-4-heptanol 0.31
    DEF 5.39
    dimethyl isosorbide 8.07
    tetrachloroethylene 0.32
    eugenol 2.96
    triacetin 1.37
    span 80 4.04
    1,4-butanediol 10.03
    1,1-dichloroethane 0.05
    2-methyl-1-pentanol 0.71
    methyl formate 18.09
    2-methyl-1-butanol 1.33
    n-decane 0.08
    butyronitrile 0.44
    3,7-dimethyl-1-octanol 0.48
    1-chlorooctane 0.16
    1-chlorotetradecane 0.08
    n-nonane 0.08
    undecane 0.06
    tert-butylcyclohexane 0.02
    cyclooctane 0.06
    cyclopentanol 3.68
    tetrahydropyran 1.71
    tert-amyl methyl ether 0.7
    2,5,8-trioxanonane 12.97
    1-hexene 0.13
    2-isopropoxyethanol 6.4
    2,2,2-trifluoroethanol 12.06
    methyl butyrate 0.69

    Scent© AI

1 4

IFRA standard 51

Recommendation
No restriction
Maximum acceptable concentrations in the finished product (%)
Category 1
Products applied to the lips
 No restriction Category 7A
Rinse-off products applied to the hair with some hand contact
 No restriction
Category 2
Products applied to the axillae
 No restriction Category 7B
Leave-on products applied to the hair with some hand contact
 No restriction
Category 3
Products applied to the face/body using fingertips
 No restriction Category 8
Products with significant anogenital exposure
 No restriction
Category 4
Products related to fine fragrance
 No restriction Category 9
Products with body and hand exposure, primarily rinse off
 No restriction
Category 5A
Body lotion products applied to the body using the hands (palms), primarily leave on
 No restriction Category 10A
Household care products with mostly hand contact
 No restriction
Category 5B
Face moisturizer products applied to the face using the hands (palms), primarily leave on
 No restriction Category 10B
Household care products with mostly hand contact, including aerosol/spray products (with potential leave-on skin contact)
 No restriction
Category 5C
Hand cream products applied to the hands using the hands (palms), primarily leave on
 No restriction Category 11A
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate without UV exposure
 No restriction
Category 5D
Baby Creams, baby Oils and baby talc
 No restriction Category 11B
Products with intended skin contact but minimal transfer of fragrance to skin from inert substrate with potential UV exposure
 No restriction
Category 6
Products with oral and lip exposure
 No restriction Category 12
Products not intended for direct skin contact, minimal or insignificant transfer to skin
 No restriction