benzo(a)pyrene

Synonyms: benzo[a]pyrene, "3,4-benzopyrene", "3,4-benzpyrene", "benzo[pqr]tetraphene", "benz[a]pyrene", "6,7-Benzopyrene", "benzpyrene"

Source: benzo(a)pyrene is a polycyclic aromatic hydrocarbon that is a byproduct of incomplete combustion or burning of organic (carbon-containing) items, e.g., cigarettes, gasoline, and wood.

Identifiers:

IUPAC Name: 2,2-dioxo-3-propan-2-yl-1H-2?⁶,1,3-benzothiadiazin-4-one
CAS Number: 50-32-8
PubChem ID: 2336
InChiKey: FMMWHPNWAFZXNH-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C=CC5=C4C(=CC=C5)C=C3

Structural Properties:

Molecular Formula: C₂₀H₁₂
Molecular Weight: 252.31

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 20

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2D structure (.sdf)
3D structure (.sdf)
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3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Emerging Contaminant

Rubio-Clemente, A., Chica, E., & Pe?uela, G. A. (2019). Benzo [a] pyrene Emerging Micropollutant Oxidation under the Action of Fenton Reactants in Real Surface Water: Process Optimization and Application.?Polycyclic Aromatic Compounds, 1-14.

External Links

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2D-structure

3D-structure