Benzo(a)pyrene-3-O-glucuronide

Base Information

• Chemical Name: Benzo(a)pyrene-3-O-glucuronide
• CAS No.: 60262-81-9
• Molecular Formula: C26H20 O7
• Molecular Weight: 444.43
• DSSTox Substance ID: DTXSID60209012
• Nikkaji Number: J551.241G
• Wikidata: Q83083166
• Mol file: 60262-81-9.mol

Synonyms:3-benzo(a)pyrenyl beta-glucopyranosiduronic acid;benzo(a)pyren-3-yl beta-D-glucopyranosiduronic acid;benzo(a)pyrene-3-O-glucuronide;Bp-3-g

Chemical Property of Benzo(a)pyrene-3-O-glucuronide

Chemical Property:

• Vapor Pressure: 5.56E-26mmHg at 25°C
• Boiling Point: 785.3°C at 760 mmHg
• Flash Point: 275.5°C
• PSA: 116.45000
• Density: 1.605g/cm³
• LogP: 3.00820
• XLogP3: 4.1
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 3
• Exact Mass: 444.12090297
• Heavy Atom Count: 33
• Complexity: 744

Purity/Quality:

NLT 98% ^*data from raw suppliers

3-HydroxyBenzopyreneO-β-D-glucuronide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OC6C(C(C(C(O6)C(=O)O)O)O)O
• Isomeric SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O
• Uses: 3-Hydroxy Benzopyrene O-β-D-glucuronide is the glucuronide conjugate and metabolite of the carcinogen Benzopyrene (B205800).

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