Benzo(a)Pyrenyl-1-Glucuronide
[CAS# 60262-82-0]

Identification

• Name: Benzo(a)Pyrenyl-1-Glucuronide
• Synonyms: (2S,3S,4S,5R)-6-Benzo[I]Pyren-1-Yloxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R)-6-(1-Benzo[I]Pyrenyloxy)-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R)-6-Benzo[I]Pyren-1-Yloxy-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₆H₂₀O₇
• Molecular Weight: 444.44
• CAS Registry Number: 60262-82-0
• SMILES: [C@H]6(O)C(OC3=C5C2=C1C(=C4C(=CC1=CC=C2C=C3)C=CC=C4)C=C5)O[C@@H]([C@@H](O)[C@@H]6O)C(=O)O
• InChI: 1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-10-7-12-5-6-14-11-13-3-1-2-4-15(13)16-8-9-17(18)19(12)20(14)16/h1-11,21-24,26-29H,(H,30,31)/t21-,22-,23+,24-,26?/m0/s1
• InChIKey: XRYGKGIHRSWJQE-BFZHNPFYSA-N

Properties

• Density: 1.605g/cm³ (Cal.)
• Boiling point: 785.344°C at 760 mmHg (Cal.)
• Flash point: 275.566°C (Cal.)