Metabolite Acetaminophen glucuronide
- Name
- Acetaminophen glucuronide
- Description
- Not Available
- Structure
Structure for Acetaminophen glucuronide
- Synonyms
- acetaminophen O-beta-D-glucosiduronic acid / Paracetamol glucuronide
- UNII
- 8BE7G9R76X
- CAS number
- 16110-10-4
- Weight
- Average: 327.2867
Monoisotopic: 327.095416525 - Chemical Formula
- C14H17NO8
- InChI Key
- IPROLSVTVHAQLE-BYNIDDHOSA-N
- InChI
- InChI=1S/C14H17NO8/c1-6(16)15-7-2-4-8(5-3-7)22-14-11(19)9(17)10(18)12(23-14)13(20)21/h2-5,9-12,14,17-19H,1H3,(H,15,16)(H,20,21)/t9-,10-,11+,12-,14+/m0/s1
- IUPAC Name
- (2S,3S,4S,5R,6S)-6-(4-acetamidophenoxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
- SMILES
- CC(=O)NC1=CC=C(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1
- Reactions
- External Links
- Human Metabolome Database
- HMDB0010316
- ChemSpider
- 75744
- ChEBI
- 32636
- ChEMBL
- CHEMBL1647
- ZINC
- ZINC000005197198
- Predicted Properties
Property Value Source Water Solubility 27.7 mg/mL ALOGPS logP -0.68 ALOGPS logP -1 Chemaxon logS -1.1 ALOGPS pKa (Strongest Acidic) 3.17 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 145.55 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 74.91 m3·mol-1 Chemaxon Polarizability 30.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon