Pyrene

Synonyms: Benzo[def]phenanthrene, "beta-Pyrene", "Pyrene[def]phenanthrene"

Source: Pyrene is a polycyclic aromatic hydrocarbon and is obtained during the combustion of organic compounds

Identifiers:

IUPAC Name: pyrene
CAS Number: 129-00-0
PubChem ID: 31423
InChiKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

Structural Properties:

Molecular Formula: C₁₆H₁₀
Molecular Weight: 202,250

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 16

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Evidence Supporting This Chemical as an Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

External Links

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2D-structure

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