6-Sulfooxymethylbenzo(a)Pyrene
[CAS# 71839-05-9]

Identification

• Name: 6-Sulfooxymethylbenzo(a)Pyrene
• Synonyms: Sodium 6-Benzo[B]Pyrenylmethyl Sulfate; Benzo(A)Pyrene-6-Methanol, Hydrogen Sulfate, Sodium Salt; Ccris 2790
• Molecular Formula: C₂₁H₁₃NaO₄S
• Molecular Weight: 384.38
• CAS Registry Number: 71839-05-9
• SMILES: C2=CC1=CC=CC5=C1C3=C(C4=C(C(=C23)CO[S]([O-])(=O)=O)C=CC=C4)C=C5.[Na+]
• InChI: 1S/C21H14O4S.Na/c22-26(23,24)25-12-19-16-7-2-1-6-15(16)17-10-8-13-4-3-5-14-9-11-18(19)21(17)20(13)14;/h1-11H,12H2,(H,22,23,24);/q;+1/p-1
• InChIKey: PKUVMANQANSWIU-UHFFFAOYSA-M