Acetaminophen Glucuronide
Grundinformationen
- CAS
16110-10-4- Standard-SMILES
CC(=O)Nc1ccc(O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)cc1- InChIKey
IPROLSVTVHAQLE-BYNIDDHOSA-N- Summenformel
- C14H17NO8
- Durchschnittliche Molmasse
- 327,29 g/mol
- Monoisotopische Masse
- 327,0954165
Überblick
Acetaminophen O-beta-D-glucosiduronic acid is a beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen). It has a role as a drug metabolite. It is functionally related to a beta-D-glucuronic acid and a paracetamol. It is a conjugate acid of an acetaminophen O-beta-D-glucosiduronate.
Namen und Bezeichner
- Bevorzugter Name
- Acetaminophen Glucuronide
- IUPAC
- (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- Englischer Name
- acetaminophen glucuronide
- Summenformel
- C14H17NO8
- Molmasse
- 327.29
Namen und Synonyme
Acetaminophen glucuronide16110-10-4Paracetamol glucuronide(2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid4-acetamidophenol glucuronide8BE7G9R76XDTXSID30936449beta-D-Glucopyranosiduronic acid, 4-(acetylamino)phenylRefChem:108870DTXCID4013650574-acetamidophenyl beta-D-glucopyranosiduronic acidAcetaminophen D-glucuronide
Weitere Namen anzeigen
Paracetamol β-D-glucuronideAcetaminophen β-D-glucuronideAcetaminophen O-β-D-glucuronide(4-Acetamidophenyl)-glucuronideAcetaminophen-O-β-D-glucuronideParacetamol Impurity 17 MonomerAcetaminophen beta-D-glucuronidep-Acetamidophenyl β-D-glucuronide
(2S,3s,4s,5r,6s)-6-(4-acetamidophenoxy)-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid(2S,3S,4S,5R,6S)-6-(4-Acetamidophenoxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-carboxylic acidUNII-8BE7G9R76X4-GLUCURONOSIDOACETANILIDEparacetamol-glucuronideAcetaminophen Impurity 33Paracetamol-O-D-glucuronideCHEMBL1647
Eigenschaften
Berechnete Struktureigenschaften
- XLogP
- -0,8
- Polarare Oberfläche (TPSA)
- 146 Ų
- H-Brücken-Donoren
- 5
- H-Brücken-Akzeptoren
- 8
- Frei drehbare Bindungen
- 4
- Schwere Atome
- 23
- Formalladung
- 0
- Komplexität
- 436
Experimentelle und physikochemische Eigenschaften
DrugsPharmaceuticals -> Metabolite of Paracetamol
Physical DescriptionSolid
Physikochemische Eigenschaften
- Schmelzpunkt
- 195 · 195-198 °C
- Siedepunkt
- 697.4 · 697.4±55.0 °C(Predicted)
- Dichte
- 1.61 · 1.610±0.06 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- Aggregatzustand
- Solid
- pka
- 2.79 · 2.79±0.70(Predicted)
- Farbe
- White to off-white
- BRN
- 46644 · 46644
Sicherheit und Regulatorisches
GHS-Klassifizierung
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Gefahrenhinweise
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Sicherheitsdaten
- wgk
- 3
- hs_code
- 29389090
- risk_code
- 22
- hazard_code
- Xn
Chemie und Industrie
Pharmakologische Informationen
Tissue LocationsKidney
Cellular LocationsCytoplasm
Metabolite PathwaysAcetaminophen Metabolism Pathway
Ergänzende Hinweise
DefinitionChEBI: A beta-D-glucosiduronic acid that is the O-glucuronide of paracetamol (acetaminophen).
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