Benzo(a)Pyrenyl-9-Glucuronide
[CAS# 60262-87-5]

Identification

• Name: Benzo(a)Pyrenyl-9-Glucuronide
• Synonyms: (2S,3S,4S,5R)-6-Benzo[A]Pyren-9-Yloxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R)-6-(9-Benzo[A]Pyrenyloxy)-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R)-6-Benzo[A]Pyren-9-Yloxy-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₆H₂₀O₇
• Molecular Weight: 444.44
• CAS Registry Number: 60262-87-5
• SMILES: [C@@H]6(C(OC2=CC1=C3C=CC4=CC=CC5=CC=C(C=C1C=C2)C3=C45)O[C@@H]([C@H]([C@@H]6O)O)C(=O)O)O
• InChI: 1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-16-8-6-14-10-15-5-4-12-2-1-3-13-7-9-17(18(14)11-16)20(15)19(12)13/h1-11,21-24,26-29H,(H,30,31)/t21-,22-,23+,24-,26?/m0/s1
• InChIKey: XEDZOKHSJROQER-BFZHNPFYSA-N

Properties

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