HT 2 toxin
Grundinformationen
- CAS
26934-87-2- Standard-SMILES
CC(=O)OC[C@]12C[C@H](OC(=O)CC(C)C)C(C)=C[C@H]1O[C@@H]1[C@H](O)[C@@H](O)[C@@]2(C)[C@]12CO2- InChIKey
PNKLMTPXERFKEN-MLXHEQMXSA-N- Summenformel
- C22H32O8
- Durchschnittliche Molmasse
- 424,5 g/mol
- Monoisotopische Masse
- 424,20971797
Überblick
HT-2 toxin is a trichothecene mycotoxin that is T-2 toxin in which the acetyloxy group at position 4S has been hydrolysed to the corresponding hydroxy group. It is the major metabolite of T-2 toxin. It has a role as an apoptosis inducer and a fungal metabolite. It is an organic heterotetracyclic compound, an acetate ester and a trichothecene.
Namen und Bezeichner
- Bevorzugter Name
- HT 2 toxin
- IUPAC
- [(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
- Englischer Name
- HT-2 TOXIN
- Summenformel
- C22H32O8
- Molmasse
- 424.49
Namen und Synonyme
HT-2 Toxin26934-87-2Toxin HT 2HT 2 ToxinNC6C26RM46CHEBI:13886112,13-Epoxytrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol 15-acetate 8-isovalerateNSC-278571[(1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate3,4-dihydroxy-15-acetoxy-8-(3-methylbutyryloxy)-12,13-epoxy-delta9-trichothecene15-Acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta9-trichotheceneTrichothec-9-ene-3-alpha,4-beta,8-alpha,15-tetrol, 12,13-epoxy-, 15-acetate, 8-isovalerate
Weitere Namen anzeigen
valerateHT-2NSC 278571mycotoxinht2Mycotoxin HT 213C22-HT-2 ToxinT-2, Toxin analogHT-2 Toxin (>85%)
Trichothec-9-ene-3alpha,4beta,8alpha,15-tetrol, 12,13-epoxy-, 15-acetate 8-isovalerateTrichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15 acetate 8-(3-methylbutanoate), (3alpha,4abeta,8alpha)-Trichothec-9-ene-3,4,8,15-tetrol, 12,13-epoxy-, 15-acetate 8-(3-methylbutanoate), (3alpha,4beta,8alpha)-((1S,2R,4S,7R,9R,10R,11S,12S)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-yl) 3-methylbutanoateRefChem:14687015-acetoxy-3,4-dihydroxy-8-(3-methylbutyryloxy)-12,13-epoxy delta 9-trichothecene((1S,2R,4S,7R,9R,10R,11S,12R)-2-(acetyloxymethyl)-10,11-dihydroxy-1,5-dimethylspiro(8-oxatricyclo(7.2.1.02,7)dodec-5-ene-12,2'-oxirane)-4-yl) 3-methylbutanoate2'-((acetyloxy)methyl)-10',11'-dihydroxy-1',5'-dimethyl-8'-oxaspiro(oxirane-2,12'-tricyclo(7.2.1.02,7)dodecan)-5'-en-4'-yl 3-methylbutanoate
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- 0,4
- Polarare Oberfläche (TPSA)
- 115 Ų
- H-Brücken-Donoren
- 2
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 7
- Schwere Atome
- 30
- Formalladung
- 0
- Komplexität
- 777
Experimentelle und physikochemische Eigenschaften
Collision Cross Section
203 Ų [M+NH4]+ [CCS Type: TW; Method: calibrated with polyalanine]
205.61 Ų [M+Na]+
Physikochemische Eigenschaften
- Siedepunkt
- 537.1 · 537.1±50.0 °C(Predicted)
- Dichte
- 1.3 · 1.30±0.1 g/cm3(Predicted)
- Flammpunkt
- 2 °C · 2 °C
- storage temp.
- 20 °C · −20°C
- Löslichkeit
- 5 mg/ml; · Dichloromethane: 5 mg/ml; DMSO: soluble; Ethanol: soluble
- Aggregatzustand
- White to slight yellow solid.
- pka
- 13.56 · 13.56±0.70(Predicted)
- Farbe
- White to off-white
- Stabilität
- Hygroscopic
- Major Application
- cleaning productscosmeticsfood and beveragespersonal care
- InChIKey
- PNKLMTPXERFKEN-ZIOSACBISA-N
Sicherheit und Regulatorisches
Sicherheitsangaben dienen nur zur Orientierung und ersetzen weder das Sicherheitsdatenblatt (SDB) des Lieferanten noch geltende Vorschriften oder eine fachliche Bewertung.
GHS-Klassifizierung
GHS Classification
Danger
H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Gefahrenhinweise
Regulatory InformationRegulation (EC) No 178/2002 (amended)
Hazard Classes and CategoriesAcute Tox. 2 (100%)
Toxikologische Informationen
Treatment
There are no known antidotes to trichothecene mycotoxins. Treatments are directed at supporting hemopoietic abnormalities, gastrointestinal damage, and skin damage. Administer charcoal as a slurry in case of acute oral exposure. In case of inhalation: Move patient to fresh air. Monitor for respiratory distress. If cough or difficulty breathing develops, evaluate for respiratory tract irritation, bronchitis, or pneumonitis. Administer oxygen and assist ventilation as required. Treat bronchospasm with inhaled beta2 agonist and oral or parenteral corticosteroids. In case of eye exposure, Irrigate exposed eyes with copious amounts of room temperature water for at least 15 minutes. In case of dermal exposure, Remove contaminated clothing and wash exposed area thoroughly with soap and water. (T273)
Health Effects
Trichothecenes have multiorgan effects including anoerxia and weight loss, growth retardation, nervous disorders, cardiovascular alterations, immunodepression, hemostatic derangements, skin toxicity, decreased reproductive capacity, bone marrow damage, and alimentary toxic aleukia. (L1948, L1949, A2964)
Chemie und Industrie
Pharmakologische Informationen
Metabolism/Metabolites
Trichothecenes are lipophilic and thus easily absorbed through the skin, gut, and pulmonary mucosa. They are metabolized mainly by cytochrome P-450 and trichothecene-specific carboxylesterase activity in the liver, although other tissues such as the kidney, spleen, and intestine also show some metabolic activity. Trichothecenes are metabolically transformed to less toxic metabolites by such reactions as hydrolysis, hydroxylation, de-epoxidation, and glucuronidation. HT-2 toxin is mainly hydroxylated to 3'-hydroxy HT-2 toxin. Metabolites are excreted in the urine and feces. (L1910, L1949, A2893)
Verwendung und Herstellung
Uses
Trichothecenes are a very large family of chemically related mycotoxins produced by various species of Fusarium, Myrothecium, Trichoderma, Trichothecium, Cephalosporium, Verticimonosporium, and Stachybotrys. They are produced on many different grains like wheat, oats or maize by various Fusarium species such as F. graminearum, F. sporotrichioides, F. poae and F. equiseti. Some molds that produce trichothecene mycotoxins, such as Stachybotrys chartarum, can grow in damp indoor environments and may contribute to health problems among building occupants. (L1948)
Anwendungen
VerwendenHT-2 Toxin is a trichothecene group mycotoxin. HT-2 Toxin is the 4-hydroxy analogue of T-2 Toxin (T002980) which has been shown to induce DNA damage and cell death on prolonged administration.
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