Rutin-N-mustard

Base Information

• Chemical Name: Rutin-N-mustard
• CAS No.: 85625-48-5
• Molecular Formula: C32H39 Cl2 N O16
• Molecular Weight: 0
• DSSTox Substance ID: DTXSID20234865
• Wikidata: Q83116714
• ChEMBL ID: CHEMBL449519
• Mol file: 85625-48-5.mol

Synonyms:rutin-N-mustard

Chemical Property of Rutin-N-mustard

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 986.1°C at 760 mmHg
• Flash Point: 550.2°C
• PSA: 272.67000
• Density: 1.72g/cm³
• LogP: -0.40750
• XLogP3: -0.3
• Hydrogen Bond Donor Count: 10
• Hydrogen Bond Acceptor Count: 17
• Rotatable Bond Count: 12
• Exact Mass: 763.1645895
• Heavy Atom Count: 51
• Complexity: 1200

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)CN(CCCl)CCCl)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
• Isomeric SMILES: C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=C(C3=O)C(=C(C(=C4)O)CN(CCCl)CCCl)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O