BP-3,6-Quinol-dgl

Base Information

• Chemical Name: BP-3,6-Quinol-dgl
• CAS No.: 97287-75-7
• Molecular Formula: C32H28 O14
• Molecular Weight: 636.56
• DSSTox Substance ID: DTXSID00914017
• Mol file: 97287-75-7.mol

Synonyms:benzo(a)pyrene-3,6-quinol diglucuronide;BP-3,6-quinol-DGL

Chemical Property of BP-3,6-Quinol-dgl

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 1040.9°Cat760mmHg
• Flash Point: 340.5°C
• PSA: 232.90000
• Density: 1.78g/cm³
• LogP: 0.27920
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 6
• Exact Mass: 636.14790556
• Heavy Atom Count: 46
• Complexity: 1140

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2OC5C(C(C(C(O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)OC7C(C(C(C(O7)C(=O)O)O)O)O
• Isomeric SMILES: C1=CC=C2C(=C1)C3=C4C(=C2OC5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C=CC6=C(C=CC(=C64)C=C3)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C(=O)O)O)O)O

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