6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt)

Molecular Formula: C21H13NaO4S


InChI: InChI=1/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/fC21H13O4S.Na/q-1;m

InChIKey: InChIKey=PKUVMANQANSWIU-VWTHINOACR
SMILES: C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)[O-])C=CC5=CC=CC(=C54)C=C3.[Na+]

Names:
    Benzo(a)pyrene-6-methanol, hydrogen sulfate, sodium salt
    BENZO(a)PYRENE-6-METHANOL, SODIUM SULFATE (ester)
    CCRIS 2790
    6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt)
    6-Sulfonoxymethylbenzo(a)pyrene
    68041-18-9
    71839-05-9

Registries:
    PubChem CID 50025
    PubChem ID 188577