Metronidazole

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  • Identifiers

    CAS number
    443-48-1

    Molecular formula
    C6H9N3O3

    SMILES
    CC1=NC=C(N1CCO)[N+](=O)[O-]

    Safety labels

    Irritant
    Irritant

    Health Hazard
    Health

  • Odor profile

    Fragrance
    Odorless 65.14%
    Sweet 33.48%
    Nutty 22.63%
    Milky 21.1%
    Savory 20.06%
    Popcorn 19.82%
    Roasted 18.51%
    Buttery 17.35%
    Bitter 17.25%
    Fatty 16.51%

     

    Flavor
    Bitter 64.68%
    Odorless 56.84%
    Mild 29.66%
    Bland 27.36%
    Very mild 24.31%
    Sweet-like 22.48%
    Bread crust 20.88%
    Roasted peanuts 20.23%
    Roasted 19.96%
    Yeast 19.91%

     

    Odor impact est.
    Low

  • Properties

    XLogP3-AA
    0.0

    pKa est.
    7.23 (neutral)

    Molecular weight
    171.15 g/mol

    Melting point expt.

    • 316 to 320 °F (NTP, 1992)
    • 160 undefined
    • 158-160 °C
    • 160 °C

    Boiling point

    • 405.4 undefined

    Flash point

    • 189.2 ˚C est.

    Solubility expt.

    • >25.7 [ug/mL] (The mean of the results at pH 7.4)
    • less than 1 mg/mL at 68 °F (NTP, 1992)
    • g/100 ml at 20 °C: 1.0 in water, 0.5 in ethanol, less than 0.05 in ether, chloroform; sol in dilute acids; sparingly sol in dimethylformamide
    • In water, 11,000 mg/L at 25 °C
    • 5.92e+00 g/L

  • Synonyms

    • metronidazole
    • 443-48-1
    • Flagyl
    • Metronidazol
    • 2-Methyl-5-nitroimidazole-1-ethanol
    • Anagiardil
    • Gineflavir
    • Deflamon
    • Orvagil
    • MetroGel
    • Novonidazol
    • Meronidal
    • Metronidaz
    • Mexibol
    • Trichazol
    • Bayer 5360
    • Metronidazolo
    • Acromona
    • Flagemona
    • Flagesol
    • Giatricol
    • Protostat
    • Sanatrichom
    • Takimetol
    • Trichocide
    • Trichomol
    • Trichopol
    • Tricocet
    • Trikacide
    • Trikamon
    • Trikojol
    • Trikozol
    • Trivazol
    • Vertisal
    • Wagitran
    • Arilin
    • Atrivyl
    • Danizol
    • Efloran
    • Elyzol
    • Entizol
    • Flagil
    • Monagyl
    • Monasin
    • Trichex
    • Trimeks
    • Vagilen
    • Vagimid
    • Bexon
    • Clont
    • Eumin
    • Klion
    • Klont
    • MetroCream
    • MetroLotion
    • Nalox
    • neo-Tric
    • Tricowas B
    • MetroGel-Vaginal
    • Metromidol
    • Deflamon-wirkstoff
    • Satric
    • Tricom
    • 2-(2-Methyl-5-nitro-1H-imidazol-1-yl)ethanol
    • CONT
    • NIDA
    • Noritate
    • Trichopal
    • Fossyol
    • Flagyl Er
    • Methronidazole
    • Metronidazolum
    • Flegyl
    • Metro I.V.
    • 1H-Imidazole-1-ethanol, 2-methyl-5-nitro-
    • Metrolyl
    • Vandazole
    • Zadstat
    • RP 8823
    • NSC-50364
    • Metrolag
    • Metrotop
    • Rathimed
    • 1-(2-Hydroxyethyl)-2-methyl-5-nitroimidazole
    • Metric 21
    • Tricho cordes
    • Trichomonacid 'pharmachim'
    • Tricho-gynaedron
    • 2-(2-methyl-5-nitroimidazol-1-yl)ethanol
    • Metronidazole in Plastic Container
    • SC 10295
    • 2-Methyl-1-(2-hydroxyethyl)-5-nitroimidazole
    • 2-Methyl-3-(2-hydroxyethyl)-4-nitroimidazole
    • Zidoval
    • 1-(beta-Ethylol)-2-methyl-5-nitro-3-azapyrrole
    • Flagyl I.V. RTU
    • 1-(2-Hydroxy-1-ethyl)-2-methyl-5-nitroimidazole
    • Metro I.V. In Plastic Container
    • Caswell No. 579AA
    • MFCD00009750
    • 1-Hydroxyethyl-2-methyl-5-nitroimidazole
    • Metronidazol [INN-Spanish]
    • Metronidazolum [INN-Latin]
    • 1-(beta-Hydroxyethyl)-2-methyl-5-nitroimidazole
    • 2-(2-methyl-5-nitro-1-imidazolyl)ethanol
    • CCRIS 410
    • 2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethan-1-ol
    • NSC 50364
    • FLAGYL I.V. RTU IN PLASTIC CONTAINER
    • 1-(beta-Oxyethyl)-2-methyl-5-nitroimidazole
    • HSDB 3129
    • Imidazole-1-ethanol, 2-methyl-5-nitro-
    • BAY-5360
    • NSC69587
    • EINECS 207-136-1
    • NSC 69587
    • NSC-69587
    • EPA Pesticide Chemical Code 120401
    • UNII-140QMO216E
    • RP-8823
    • BRN 0611683
    • BAYER-5360
    • CHEBI:6909
    • DTXSID2020892
    • 140QMO216E
    • 2-(2-methyl-5-nitro-imidazol-1-yl)ethanol
    • NSC50364
    • DTXCID20892

  • Applications

    Metronidazole (CAS 443-48-1) is a nitroimidazole compound used primarily as an active pharmaceutical ingredient (API) in antimicrobial and antiprotozoal formulations; it is also employed in veterinary medicine as an active component in products addressing bacterial infections in animals. In analytical chemistry and quality control, metronidazole is used as a reference or standard compound for methods that detect and quantify nitroimidazole drugs. In research and development, it serves as a benchmark reference compound for studying nitroimidazole chemistry and for evaluating synthesis routes and physicochemical properties of related derivatives.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 14.87
    methanol 28.01
    isopropanol 9.99
    water 7.5
    ethyl acetate 7.77
    n-propanol 9.8
    acetone 26.06
    n-butanol 10.52
    acetonitrile 13.4
    DMF 132.43
    toluene 3.33
    isobutanol 8.18
    1,4-dioxane 20.41
    methyl acetate 15.57
    THF 36.92
    2-butanone 17.8
    n-pentanol 7.12
    sec-butanol 7.68
    n-hexane 0.18
    ethylene glycol 23.73
    NMP 139.44
    cyclohexane 0.27
    DMSO 257.16
    n-butyl acetate 8.84
    n-octanol 3.4
    chloroform 4.38
    n-propyl acetate 5.38
    acetic acid 11.11
    dichloromethane 16.33
    cyclohexanone 30.74
    propylene glycol 11.14
    isopropyl acetate 5.33
    DMAc 152.24
    2-ethoxyethanol 26.42
    isopentanol 10.39
    n-heptane 0.28
    ethyl formate 15.49
    1,2-dichloroethane 18.47
    n-hexanol 6.78
    2-methoxyethanol 61.28
    isobutyl acetate 3.67
    tetrachloromethane 1.81
    n-pentyl acetate 5.69
    transcutol 28.4
    n-heptanol 3.95
    ethylbenzene 2.66
    MIBK 8.79
    2-propoxyethanol 23.44
    tert-butanol 13.34
    MTBE 5.95
    2-butoxyethanol 12.87
    propionic acid 10.44
    o-xylene 4.96
    formic acid 38.01
    diethyl ether 4.08
    m-xylene 3.75
    p-xylene 4.29
    chlorobenzene 6.84
    dimethyl carbonate 10.84
    n-octane 0.18
    formamide 54.99
    cyclopentanone 38.83
    2-pentanone 11.26
    anisole 8.89
    cyclopentyl methyl ether 8.69
    gamma-butyrolactone 46.84
    1-methoxy-2-propanol 28.95
    pyridine 20.58
    3-pentanone 10.69
    furfural 62.68
    n-dodecane 0.25
    diethylene glycol 37.26
    diisopropyl ether 1.42
    tert-amyl alcohol 10.9
    acetylacetone 17.66
    n-hexadecane 0.29
    acetophenone 13.64
    methyl propionate 11.88
    isopentyl acetate 9.5
    trichloroethylene 20.3
    n-nonanol 3.59
    cyclohexanol 8.37
    benzyl alcohol 12.56
    2-ethylhexanol 5.4
    isooctanol 3.77
    dipropyl ether 3.46
    1,2-dichlorobenzene 9.55
    ethyl lactate 9.43
    propylene carbonate 21.7
    n-methylformamide 46.07
    2-pentanol 5.13
    n-pentane 0.19
    1-propoxy-2-propanol 14.38
    1-methoxy-2-propyl acetate 12.89
    2-(2-methoxypropoxy) propanol 18.78
    mesitylene 2.6
    ε-caprolactone 24.71
    p-cymene 3.82
    epichlorohydrin 46.88
    1,1,1-trichloroethane 7.19
    2-aminoethanol 19.98
    morpholine-4-carbaldehyde 78.64
    sulfolane 107.01
    2,2,4-trimethylpentane 0.31
    2-methyltetrahydrofuran 15.93
    n-hexyl acetate 6.78
    isooctane 0.19
    2-(2-butoxyethoxy)ethanol 17.53
    sec-butyl acetate 4.02
    tert-butyl acetate 7.74
    decalin 0.44
    glycerin 34.06
    diglyme 33.11
    acrylic acid 14.77
    isopropyl myristate 4.0
    n-butyric acid 12.06
    acetyl acetate 6.36
    di(2-ethylhexyl) phthalate 8.12
    ethyl propionate 6.18
    nitromethane 41.82
    1,2-diethoxyethane 8.67
    benzonitrile 15.02
    trioctyl phosphate 5.49
    1-bromopropane 5.67
    gamma-valerolactone 57.97
    n-decanol 3.09
    triethyl phosphate 9.11
    4-methyl-2-pentanol 4.0
    propionitrile 10.41
    vinylene carbonate 22.53
    1,1,2-trichlorotrifluoroethane 40.69
    DMS 12.7
    cumene 2.8
    2-octanol 2.65
    2-hexanone 7.86
    octyl acetate 5.46
    limonene 4.65
    1,2-dimethoxyethane 38.63
    ethyl orthosilicate 7.69
    tributyl phosphate 6.59
    diacetone alcohol 17.8
    N,N-dimethylaniline 9.8
    acrylonitrile 19.73
    aniline 8.89
    1,3-propanediol 25.36
    bromobenzene 5.65
    dibromomethane 8.15
    1,1,2,2-tetrachloroethane 15.96
    2-methyl-cyclohexyl acetate 9.42
    tetrabutyl urea 11.21
    diisobutyl methanol 3.66
    2-phenylethanol 11.42
    styrene 2.64
    dioctyl adipate 8.02
    dimethyl sulfate 42.98
    ethyl butyrate 7.86
    methyl lactate 18.42
    butyl lactate 8.47
    diethyl carbonate 7.97
    propanediol butyl ether 10.8
    triethyl orthoformate 7.56
    p-tert-butyltoluene 3.32
    methyl 4-tert-butylbenzoate 15.39
    morpholine 23.15
    tert-butylamine 5.3
    n-dodecanol 2.54
    dimethoxymethane 32.16
    ethylene carbonate 17.02
    cyrene 28.3
    2-ethoxyethyl acetate 9.62
    2-ethylhexyl acetate 7.74
    1,2,4-trichlorobenzene 12.96
    4-methylpyridine 19.62
    dibutyl ether 3.12
    2,6-dimethyl-4-heptanol 3.66
    DEF 25.08
    dimethyl isosorbide 31.23
    tetrachloroethylene 10.72
    eugenol 16.6
    triacetin 10.78
    span 80 11.44
    1,4-butanediol 12.56
    1,1-dichloroethane 7.2
    2-methyl-1-pentanol 8.47
    methyl formate 41.27
    2-methyl-1-butanol 9.03
    n-decane 0.32
    butyronitrile 11.44
    3,7-dimethyl-1-octanol 4.64
    1-chlorooctane 1.75
    1-chlorotetradecane 1.02
    n-nonane 0.24
    undecane 0.28
    tert-butylcyclohexane 0.41
    cyclooctane 0.14
    cyclopentanol 10.82
    tetrahydropyran 8.69
    tert-amyl methyl ether 6.56
    2,5,8-trioxanonane 29.5
    1-hexene 0.97
    2-isopropoxyethanol 14.73
    2,2,2-trifluoroethanol 15.85
    methyl butyrate 10.42

    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