Einecs 222-058-8

Base Information

• Chemical Name: Einecs 222-058-8
• CAS No.: 3331-71-3
• Molecular Formula: C29H36 O8
• Molecular Weight: 512.59134
• European Community (EC) Number: 222-058-8
• UNII: CWC6VV5V7N
• DSSTox Substance ID: DTXSID30954941
• Nikkaji Number: J205.416G
• Mol file: 3331-71-3.mol

Synonyms:Fenicort;prednisolone sodium tetrahydrophthalate;prednisolone tetrahydrophthalate;prednisolone tetrahydrophthalate, sodium salt

Chemical Property of Einecs 222-058-8

Chemical Property:

• Boiling Point: 721.4°Cat760mmHg
• Flash Point: 237.3°C
• PSA: 138.20000
• Density: 1.35g/cm³
• LogP: 2.77550
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 6
• Exact Mass: 512.24101810
• Heavy Atom Count: 37
• Complexity: 1120

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC12CC(C3C(C1CCC2(C(=O)COC(=O)C4CC=CCC4C(=O)O)O)CCC5=CC(=O)C=CC35C)O
• Isomeric SMILES: C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2(C(=O)COC(=O)C4CC=CCC4C(=O)O)O)CCC5=CC(=O)C=C[C@]35C)O