Picrotoxin

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  • Identifiers

    CAS number
    124-87-8

    Molecular formula
    C30H34O13

    SMILES
    CC(=C)[C@@H]1C2[C@@H]3[C@@]4([C@](C1C(=O)O2)(CC5[C@]4(O5)C(=O)O3)O)C.C[C@@]12[C@H]3C4[C@H](C([C@@]1(C[C@@H]5[C@]2(O5)C(=O)O3)O)C(=O)O4)C(C)(C)O

    Safety labels

    Acute Toxic
    Acute Toxic

  • Odor profile

    Fragrance
    Odorless 55.56%
    Spicy 27.49%
    Sweet 26.77%
    Woody 22.18%
    Nutty 19.41%
    Mint 18.73%
    Burnt 18.52%
    Cooling 17.2%
    Roasted 15.72%
    Bitter 14.8%

     

    Flavor
    Bitter 95.09%
    Cedarleaf 20.47%
    Bland 20.31%
    Sweet-like 19.96%
    Lovage 18.09%
    Parsley 17.85%
    Ripe apricot 17.84%
    Nitrile 17.62%
    Red fruit 17.51%
    Basil 17.33%

     

    Odor impact est.
    Low

  • Properties

    pKa est.
    6.16 (neutral)

    Molecular weight
    602.6 g/mol

    Vapor pressure est.

    • hPa @ 20°C
    • hPa @ 25°C

    Evaporation rate
    Moderately fast

    Boiling point est.
    790°C

    Melting point expt.

    • 397 °F (EPA, 1998)
    • 203.5 °C
    • 203 °C

    Flash point

    • 154.01 ˚C est.

    Solubility expt.

    • 4100 mg/L
    • 1 g in 350 ml water
    • 1 g in 5 ml boiling water (approx)
    • 1 g in 13.5 ml 95% ethanol
    • 1 g in 3 ml boiling alcohol (approx)
    • For more Solubility (Complete) data for PICROTOXIN (7 total), please visit the HSDB record page.

  • Synonyms

    • PICROTOXIN
    • Cocculin
    • Cocculus
    • Picrotoxinum
    • Oriental berry
    • Indian berry
    • Picrotoxine
    • Picrotox
    • Coques du levant
    • 124-87-8
    • Picrotin, compound with picrotoxinin (1:1)
    • EPA Pesticide Chemical Code 002301
    • AI3-17689
    • ZLT174DL7U
    • DTXSID7045605
    • NSC-403139
    • (1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo(6.4.1.19,12.03,5.05,13)tetradecane-6,11-dione
    • (1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-prop-1-en-2-yl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
    • RefChem:174201
    • CHEBI:134126
    • DTXCID501508563
    • 3,6-Methano-8H-1,5,7-trioxacyclopenta(ij)cycloprop(a)azulene-4,8(3H)-dione, hexahydro-2a-hydroxy-9-(1-hydroxy-1-methylethyl)-8b-methyl-, (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8aS*,8bbeta,9S*))-, compd. with (1aR-(1aalpha,2abeta,3beta,6beta,6abeta,8
    • 204-716-6
    • Coques du levant [French]
    • Caswell No. 663A
    • Picrotoxinin - picrotin
    • Picrotoxin [NF]
    • HSDB 6385
    • EINECS 204-716-6
    • UNII-ZLT174DL7U
    • NSC 403139
    • C30H34O13
    • GTPL4051
    • Picrotoxin - Bio-X trade mark
    • SCHEMBL16319990
    • VJKUPQSHOVKBCO-ZTYBEOBUSA-N
    • DB00466
    • FP52506
    • BP166191
    • DA-56858
    • Q416602
    • (1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(1-hydroxy-1-methyl-ethyl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione;(1R,5S,8S,13R,14R)-1-hydroxy-14-isopropenyl-13-methyl-4,7,10-trioxapentacyclo[6.4.1.19,12.03,5.05,13]tetradecane-6,11-dione
    • 124-87-8

  • Applications

    Picrotoxin (CAS 124-87-8) is principally used as a research tool in neuroscience and pharmacology due to its action as a GABA-A receptor antagonist, enabling study of inhibitory synaptic transmission. It is commonly employed to provoke seizures in controlled animal models and to dissect neural circuits in electrophysiology experiments, and it also features in toxicology studies to evaluate CNS excitability and convulsant effects under strict laboratory controls. Its use is limited to scientific research and reference work, subject to local regulations and formulation limits.

    gpt-5-nano

  • Solubility @25˚C

    Solvent Solubility (g/L)
    ethanol 1.55
    methanol 4.48
    isopropanol 1.73
    water 0.06
    ethyl acetate 9.07
    n-propanol 1.49
    acetone 18.59
    n-butanol 1.74
    acetonitrile 12.32
    DMF 33.37
    toluene 3.89
    isobutanol 1.38
    1,4-dioxane 17.88
    methyl acetate 10.91
    THF 27.0
    2-butanone 13.18
    n-pentanol 1.43
    sec-butanol 1.2
    n-hexane 0.04
    ethylene glycol 1.98
    NMP 38.31
    cyclohexane 0.19
    DMSO 60.29
    n-butyl acetate 7.98
    n-octanol 2.02
    chloroform 13.42
    n-propyl acetate 6.89
    acetic acid 6.77
    dichloromethane 11.81
    cyclohexanone 26.16
    propylene glycol 1.03
    isopropyl acetate 8.26
    DMAc 36.84
    2-ethoxyethanol 8.43
    isopentanol 2.68
    n-heptane 0.07
    ethyl formate 8.57
    1,2-dichloroethane 8.51
    n-hexanol 3.05
    2-methoxyethanol 16.4
    isobutyl acetate 4.83
    tetrachloromethane 2.05
    n-pentyl acetate 6.13
    transcutol 12.97
    n-heptanol 2.81
    ethylbenzene 1.91
    MIBK 9.6
    2-propoxyethanol 16.65
    tert-butanol 3.42
    MTBE 1.81
    2-butoxyethanol 10.23
    propionic acid 3.95
    o-xylene 2.8
    formic acid 8.18
    diethyl ether 2.21
    m-xylene 2.49
    p-xylene 3.4
    chlorobenzene 6.06
    dimethyl carbonate 10.89
    n-octane 0.05
    formamide 17.2
    cyclopentanone 33.6
    2-pentanone 10.78
    anisole 6.01
    cyclopentyl methyl ether 5.6
    gamma-butyrolactone 31.87
    1-methoxy-2-propanol 11.81
    pyridine 16.39
    3-pentanone 8.43
    furfural 32.53
    n-dodecane 0.08
    diethylene glycol 18.35
    diisopropyl ether 0.95
    tert-amyl alcohol 2.15
    acetylacetone 26.19
    n-hexadecane 0.1
    acetophenone 11.21
    methyl propionate 9.21
    isopentyl acetate 8.37
    trichloroethylene 21.04
    n-nonanol 2.48
    cyclohexanol 2.57
    benzyl alcohol 6.0
    2-ethylhexanol 2.34
    isooctanol 2.58
    dipropyl ether 1.65
    1,2-dichlorobenzene 7.13
    ethyl lactate 6.26
    propylene carbonate 15.16
    n-methylformamide 14.74
    2-pentanol 1.08
    n-pentane 0.04
    1-propoxy-2-propanol 9.32
    1-methoxy-2-propyl acetate 13.9
    2-(2-methoxypropoxy) propanol 11.54
    mesitylene 1.69
    ε-caprolactone 16.26
    p-cymene 2.09
    epichlorohydrin 28.2
    1,1,1-trichloroethane 7.29
    2-aminoethanol 2.29
    morpholine-4-carbaldehyde 35.42
    sulfolane 47.34
    2,2,4-trimethylpentane 0.05
    2-methyltetrahydrofuran 8.6
    n-hexyl acetate 7.23
    isooctane 0.06
    2-(2-butoxyethoxy)ethanol 11.59
    sec-butyl acetate 4.69
    tert-butyl acetate 9.3
    decalin 0.2
    glycerin 5.44
    diglyme 23.7
    acrylic acid 5.68
    isopropyl myristate 3.58
    n-butyric acid 6.15
    acetyl acetate 12.33
    di(2-ethylhexyl) phthalate 5.9
    ethyl propionate 6.93
    nitromethane 32.56
    1,2-diethoxyethane 4.89
    benzonitrile 11.63
    trioctyl phosphate 4.23
    1-bromopropane 2.18
    gamma-valerolactone 43.08
    n-decanol 1.77
    triethyl phosphate 5.46
    4-methyl-2-pentanol 1.63
    propionitrile 7.38
    vinylene carbonate 17.27
    1,1,2-trichlorotrifluoroethane 24.51
    DMS 10.61
    cumene 1.52
    2-octanol 1.53
    2-hexanone 8.52
    octyl acetate 4.71
    limonene 2.16
    1,2-dimethoxyethane 20.48
    ethyl orthosilicate 4.35
    tributyl phosphate 4.44
    diacetone alcohol 14.38
    N,N-dimethylaniline 4.29
    acrylonitrile 13.95
    aniline 5.1
    1,3-propanediol 4.96
    bromobenzene 5.83
    dibromomethane 6.06
    1,1,2,2-tetrachloroethane 14.47
    2-methyl-cyclohexyl acetate 7.92
    tetrabutyl urea 7.77
    diisobutyl methanol 1.82
    2-phenylethanol 10.19
    styrene 2.03
    dioctyl adipate 5.99
    dimethyl sulfate 22.77
    ethyl butyrate 6.32
    methyl lactate 9.83
    butyl lactate 6.42
    diethyl carbonate 5.54
    propanediol butyl ether 6.14
    triethyl orthoformate 5.01
    p-tert-butyltoluene 1.91
    methyl 4-tert-butylbenzoate 11.56
    morpholine 13.89
    tert-butylamine 1.1
    n-dodecanol 1.24
    dimethoxymethane 21.01
    ethylene carbonate 13.99
    cyrene 18.41
    2-ethoxyethyl acetate 9.58
    2-ethylhexyl acetate 6.45
    1,2,4-trichlorobenzene 9.41
    4-methylpyridine 14.05
    dibutyl ether 1.47
    2,6-dimethyl-4-heptanol 1.82
    DEF 12.08
    dimethyl isosorbide 21.17
    tetrachloroethylene 10.31
    eugenol 12.51
    triacetin 9.49
    span 80 7.31
    1,4-butanediol 2.14
    1,1-dichloroethane 5.35
    2-methyl-1-pentanol 2.03
    methyl formate 15.23
    2-methyl-1-butanol 1.64
    n-decane 0.13
    butyronitrile 5.84
    3,7-dimethyl-1-octanol 2.39
    1-chlorooctane 0.87
    1-chlorotetradecane 0.45
    n-nonane 0.08
    undecane 0.1
    tert-butylcyclohexane 0.14
    cyclooctane 0.08
    cyclopentanol 3.54
    tetrahydropyran 6.71
    tert-amyl methyl ether 1.74
    2,5,8-trioxanonane 17.86
    1-hexene 0.25
    2-isopropoxyethanol 6.42
    2,2,2-trifluoroethanol 7.93
    methyl butyrate 8.92

    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