Benzo(a)pyrene, 3-hydroxy-, sulfate

Base Information

• Chemical Name: Benzo(a)pyrene, 3-hydroxy-, sulfate
• CAS No.: 61996-71-2
• Molecular Formula: C20H12 O4 S
• Molecular Weight: 348.37
• DSSTox Substance ID: DTXSID70211025
• Nikkaji Number: J1.714.373E
• Wikidata: Q83085882
• Mol file: 61996-71-2.mol

Synonyms:Benzo(a)pyrene, 3-hydroxy-, sulfate;61996-71-2;Benzo(a)pyrene-3-sulfate;benzo[a]pyrene-3-sulfate;3-Hydroxybenzo(a)pyrene sulfate;Benzo(a)pyrenyl-3-sulfate;CCRIS 4076;SCHEMBL18040264;DTXSID70211025;benzo(a)pyren-3-yl hydrogen sulphate

Chemical Property of Benzo(a)pyrene, 3-hydroxy-, sulfate

Chemical Property:

• PKA: -4.02±0.18(Predicted)
• PSA: 71.98000
• Density: 1.568g/cm³
• LogP: 5.99960
• XLogP3: 5.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 348.04563003
• Heavy Atom Count: 25
• Complexity: 612

Purity/Quality:

Safty Information:

• Pictogram(s):  
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MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C(C=CC(=C54)C=C3)OS(=O)(=O)O

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