Benzo(a)Pyrene-3-O-Glucuronide
[CAS# 60262-81-9]

Identification

• Name: Benzo(a)Pyrene-3-O-Glucuronide
• Synonyms: (2S,3S,4S,5R,6S)-6-Benzo[H]Pyren-3-Yloxy-3,4,5-Trihydroxy-Tetrahydropyran-2-Carboxylic Acid; (2S,3S,4S,5R,6S)-6-(3-Benzo[H]Pyrenyloxy)-3,4,5-Trihydroxy-2-Tetrahydropyrancarboxylic Acid; (2S,3S,4S,5R,6S)-6-Benzo[H]Pyren-3-Yloxy-3,4,5-Trihydroxy-Oxane-2-Carboxylic Acid
• Molecular Formula: C₂₆H₂₀O₇
• Molecular Weight: 444.44
• CAS Registry Number: 60262-81-9
• SMILES: [C@H]6(OC3=CC=C4C=CC1=C5C(=CC2=CC=CC=C12)C=CC3=C45)[C@H](O)[C@@H](O)[C@H](O)[C@H](O6)C(=O)O
• InChI: 1S/C26H20O7/c27-21-22(28)24(25(30)31)33-26(23(21)29)32-18-10-7-12-5-8-16-15-4-2-1-3-13(15)11-14-6-9-17(18)19(12)20(14)16/h1-11,21-24,26-29H,(H,30,31)/t21-,22-,23+,24-,26+/m0/s1
• InChIKey: SJYHOQLSWMWVSY-TYUWDEHNSA-N

Properties

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