IUPAC Name: sodium benzo[a]pyren-6-ylmethyl sulfate 
Empirical Formula: C₂₁H₁₃NaO₄S
Molecular Weight: 384.3803g/mol
Structure of 6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) (CAS NO.68041-18-9):

H-Bond Donor: 0
H-Bond Acceptor: 4
Rotatable Bond Count: 3
Exact Mass: 384.043224
MonoIsotopic Mass: 384.043224
Topological Polar Surface Area: 66.4
Heavy Atom Count: 27
Formal Charge: 0
Complexity: 633 
Classification Code: Mutation data, Tumor data 
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C(=C2COS(=O)(=O)[O-])C=CC5=CC=CC(=C54)C=C3.[Na+]
InChI: 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

Questionable carcinogen with experimental neoplastigenic data. Mutagenic data reported. When heated to decomposition it emits toxic fumes of SO_x and Na₂O. See also ESTERS.

  6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) , its cas register number is 68041-18-9. It also can be called 6-Sulfonoxymethylbenzo(a)pyrene ; CCRIS 2790 ; Benzo(a)pyrene-6-methanol, hydrogen sulfate, sodium salt ; Benzo(a)pyrene-6-methanol, sodium sulfate (ester) .