Bilirubin ditaurate

Base Information

• Chemical Name: Bilirubin ditaurate
• CAS No.: 89771-93-7
• Deprecated CAS: 93675-43-5
• Molecular Formula: C37H46 N6 O10 S2
• Molecular Weight: 798.93
• DSSTox Substance ID: DTXSID701043563
• Mol file: 89771-93-7.mol

Synonyms:bilirubin ditaurate;bilirubin ditaurine;bilirubin ditaurine, disodium salt

Chemical Property of Bilirubin ditaurate

Chemical Property:

• PSA: 287.44000
• LogP: 6.76400
• XLogP3: 0.2
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 18
• Exact Mass: 798.27168403
• Heavy Atom Count: 55
• Complexity: 1770

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)O)CC2=C(C(=C(N2)C=C3C(=C(C(=O)N3)C)C=C)C)CCC(=O)NCCS(=O)(=O)O)C=C4C(=C(C(=O)N4)C)C=C
• Isomeric SMILES: CC1=C(NC(=C1CCC(=O)NCCS(=O)(=O)O)CC2=C(C(=C(N2)/C=C/3\NC(=O)C(=C3C=C)C)C)CCC(=O)NCCS(=O)(=O)O)/C=C/4\NC(=O)C(=C4C=C)C