cetoniacytone A

Base Information

• Chemical Name: cetoniacytone A
• CAS No.: 496775-48-5
• Molecular Formula: C9H11NO5
• Molecular Weight: 213.18734
• DSSTox Substance ID: DTXSID901121234
• Nikkaji Number: J1.788.438G
• Wikidata: Q27157705
• Metabolomics Workbench ID: 104303
• Mol file: 496775-48-5.mol

Synonyms:cetoniacytone A

Chemical Property of cetoniacytone A

Chemical Property:

• PSA: 99.16000
• LogP: -1.52920
• XLogP3: -2.2
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 213.06372245
• Heavy Atom Count: 15
• Complexity: 364

Purity/Quality:

95% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)NC1=CC(=O)C2(C(C1O)O2)CO
• Isomeric SMILES: CC(=O)NC1=CC(=O)[C@]2([C@@H]([C@H]1O)O2)CO