dibenzo[a,e]pyrene

Synonyms: "dibenzo[a,e]pyrene", "dibenzo(a,e)pyrene", "naphtho[1,2,3,4-def]chrysene", "1,2,4,5-dibenzopyrene", "DB(a,e)P", "naphtho(1,2,3,4-def)chrysene", "CCRIS 212", "BRN 2054070", "dibenz[a,e]pyrene".

Source: dibenzo[a,e]pyrene is a dibenzopyrene isomer. Primary sources of dibenzopyrenes in the environment are combustion of wood and coal, gasoline and diesel exhaust, and tires.

Identifiers:

IUPAC Name: hexacyclo[10.10.2.02,7.08,24.015,23.016,21]tetracosa-1(22),2,4,6,8,10,12(24),13,15(23),16,18,20-dodecaene
CAS Number: 192-65-4
PubChem ID: 9126
InChiKey: KGHMWBNEMFNJFZ-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C3=C4C(=CC2=C1)C5=CC=CC=C5C6=CC=CC(=C64)C=C3

Structural Properties:

Molecular Formula: C24H14
Molecular Weight: 302.376

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 24

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Machala M, Vondracek J, Blaha L, Ciganek M, Neca JV. 2001. Aryl hydrocarbon receptor-mediated activity of mutagenic polycyclic aromatic hydrocarbons determined using in vitro reporter gene assay. Mutat Res 497(1-2):49-62. DOI: 10.1016/S1383-5718(01)00240-6. URL: https://www.sciencedirect.com/science/article/pii/S1383571801002406.

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