Product Name

  • Name

    benzo[pqr]tetraphen-6-ylmethyl hydrogen sulfate

  • EINECS
  • CAS No. 68041-18-9
  • Density 1.527g/cm3
  • Solubility
  • Melting Point
  • Formula C21H13O4S•Na
  • Boiling Point
  • Molecular Weight 384.39
  • Flash Point
  • Transport Information
  • Appearance
  • Safety Questionable carcinogen with experimental neoplastigenic data. Mutagenic data reported. When heated to decomposition it emits toxic fumes of SOx and Na2O. See also ESTERS.
  • Risk Codes
  • Molecular Structure Molecular Structure of 68041-18-9 (benzo[pqr]tetraphen-6-ylmethyl hydrogen sulfate)
  • Hazard Symbols
  • Synonyms
  • PSA
  • LogP

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

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

6-Hydroxymethylbenzo(a)pyrene sulfate ester (sodium salt) Toxicity Data With Reference

1.    

mmo-sat 1 nmol/plate

     CBINA8    Chemico-Biological Interactions. 58 (1986),253.

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

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

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

  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) .

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