Chenodeoxycholate 3-sulphate

Base Information

• Chemical Name: Chenodeoxycholate 3-sulphate
• CAS No.: 39280-88-1
• Molecular Formula: C24H42O8S
• Molecular Weight: 490.6505
• DSSTox Substance ID: DTXSID90960023
• Mol file: 39280-88-1.mol

Synonyms:CDCS;chenodeoxycholate 3-sulphate;chenodeoxycholate sulfate conjugate;chenodeoxycholic acid 3-sulfate;chenodeoxycholic acid sulfate conjugate

Chemical Property of Chenodeoxycholate 3-sulphate

Chemical Property:

• Vapor Pressure: 2.98E-14mmHg at 25°C
• Boiling Point: 547.1°Cat760mmHg
• Flash Point: 298.8°C
• PSA: 160.74000
• Density: g/cm³
• LogP: 4.90590
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 490.26003947
• Heavy Atom Count: 33
• Complexity: 687

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCC(=O)O)C1CCC2C1(CCC3C2C(CC4C3(CCC(C4)O)C)O)C.OS(=O)(=O)O
• Isomeric SMILES: C[C@H](CCC(=O)O)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)O)C)O)C.OS(=O)(=O)O