Diflunisal glucuronide ether

Base Information

• Chemical Name: Diflunisal glucuronide ether
• CAS No.: 58446-29-0
• Molecular Formula: C19H16 F2 O9
• Molecular Weight: 426.32
• DSSTox Substance ID: DTXSID50207143
• Nikkaji Number: J728.860C
• Wikidata: Q83081036
• ChEMBL ID: CHEMBL3638308
• Mol file: 58446-29-0.mol

Synonyms:diflunisal glucuronide ether;diflunisal phenolic glucuronide

Chemical Property of Diflunisal glucuronide ether

Chemical Property:

• Boiling Point: 707.2°Cat760mmHg
• Flash Point: 381.5°C
• PSA: 153.75000
• Density: 1.662g/cm³
• LogP: 0.60100
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 5
• Exact Mass: 426.07623841
• Heavy Atom Count: 30
• Complexity: 635

Purity/Quality:

95% ^*data from raw suppliers

Diflunisal1-O-β-D-Glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)OC3C(C(C(C(O3)C(=O)O)O)O)O
• Isomeric SMILES: C1=CC(=C(C=C1C2=C(C=C(C=C2)F)F)C(=O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O
• Uses: A phenolic glucuronide metabolite of Diflusinal (D445751).

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