Valproic acid glucuronide

Base Information

• Chemical Name: Valproic acid glucuronide
• CAS No.: 60113-83-9
• Molecular Formula: C14H24 O8
• Molecular Weight: 320.34
• Hs Code.: 2934999090
• UNII: SB05J7266C
• DSSTox Substance ID: DTXSID901311881
• Nikkaji Number: J506.578J
• Metabolomics Workbench ID: 37491
• ChEMBL ID: CHEMBL3526941
• Mol file: 60113-83-9.mol

Synonyms:valproic acid glucuronide;VPAG

Chemical Property of Valproic acid glucuronide

Chemical Property:

• Vapor Pressure: 9.67E-12mmHg at 25°C
• Melting Point: 118-120°C
• Boiling Point: 491.9°C at 760 mmHg
• PKA: 2.68±0.70(Predicted)
• Flash Point: 178°C
• PSA: 133.52000
• Density: 1.33g/cm³
• LogP: -0.36180
• Storage Temp.: Hygroscopic, Store under Inert atmosphere -20°C Freezer
• Solubility.: DMSO (Slightly), Methanol (Slightly)
• XLogP3: 1.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 8
• Exact Mass: 320.14711772
• Heavy Atom Count: 22
• Complexity: 379

Purity/Quality:

95% ^*data from raw suppliers

Valproic acid b-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CCC)C(=O)OC1C(C(C(C(O1)C(=O)O)O)O)O
• Isomeric SMILES: CCCC(CCC)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)C(=O)O)O)O)O
• Uses: A metabolite of Valproic acid