Theogallin

Base Information

• Chemical Name: Theogallin
• CAS No.: 17365-11-6
• Molecular Formula: C14H16O10
• Molecular Weight: 344.275
• UNII: N8GTS57R32
• DSSTox Substance ID: DTXSID60332031
• Nikkaji Number: J93.943I
• Wikipedia: Theogallin
• Wikidata: Q5931666
• Metabolomics Workbench ID: 53480
• ChEMBL ID: CHEMBL3233512
• Mol file: 17365-11-6.mol

Synonyms:3-galloylquinic acid;theogallin

Chemical Property of Theogallin

Chemical Property:

• Vapor Pressure: 6.45E-24mmHg at 25°C
• Boiling Point: 754.4°Cat760mmHg
• PKA: 3.87±0.50(Predicted)
• Flash Point: 283°C
• PSA: 184.98000
• Density: 1.85g/cm³
• LogP: -1.33990
• XLogP3: -1.2
• Hydrogen Bond Donor Count: 7
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 4
• Exact Mass: 344.07434670
• Heavy Atom Count: 24
• Complexity: 484

Purity/Quality:

99%, ^*data from raw suppliers

3-Galloylquinicacid ≥98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C(C(C(CC1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O
• Isomeric SMILES: C1[C@H]([C@H]([C@@H](C[C@@]1(C(=O)O)O)OC(=O)C2=CC(=C(C(=C2)O)O)O)O)O