Ccris 4083
(2S,3S,4S,5R)-6-benzo[a]pyren-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
Also Known As: Benzo(a)pyrene-9-glucuronide|Benzo(a)pyrenyl-9-glucuronide|BENZO[A]PYRENE-9-GLUCURONIDE|Benzo[pqr]tetraphen-9-yl hexopyranosiduronic acid|Benzo[pqr]tetraphen-9-yl D-glucopyranosiduronic acid|(2S,3S,4S,5R)-6-benzo[a]pyren-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid|(2S,3S,4S,5R,6S)-6-benzo[a]pyren-3-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CAS: 60262-87-5
| Molecular Formula | C26H20O7 |
|---|---|
| Molecular Weight | 444.1209 g/mol |
| LogP | 4.4 |
| Topological Polar Surface Area | 116.0 Ų |
| Hydrogen Bond Donors | 4 |
| Hydrogen Bond Acceptors | 7 |
| Rotatable Bonds | 3 |
| Exact Mass | 444.1209 |
| Monoisotopic Mass | 444.1209 |
| Heavy Atoms | 33 |
| Complexity | 744.0 |
Chemical Identifiers
| CAS Number | 60262-87-5 |
|---|---|
| SMILES | C1=CC2=C3C(=C1)C=CC4=C5C=C(C=CC5=CC(=C43)C=C2)OC6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O)O |
| InChIKey | XEDZOKHSJROQER-BFZHNPFYSA-N |
Product Overview
Ccris 4083 (CAS 60262-87-5), with molecular formula C26H20O7 and molecular weight 444.1209 g/mol. IUPAC: (2S,3S,4S,5R)-6-benzo[a]pyren-9-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid.
Safety Data Sheet (MSDS / SDS)
View the Laboratory Chemical Safety Summary (LCSS) on PubChem — includes GHS classifications, hazard statements, first aid measures, and handling precautions.
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