dibenz[a,j]anthracene

Synonyms: "dibenzo(a,j)anthracene","dibenz(a,j)anthracene", "dibenzo-1,2,7,8-anthracene", "dibenzo(aj)anthracene", "3,4,5,6-dibenzanthracene", "dibenz(aj)anthracene", "1,8-dibenzanthracene", "3,5,6-dibenzanthracene", "dibenzo-1,7,8-anthracene".

Source: dibenz[a,j]anthracene is a polycyclic aromatic hydrocarbon mainly arising from incomplete combustion of carbonaceous material.

Identifiers:

IUPAC Name: pentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CAS Number: 224-41-9
PubChem ID: 9176
InChiKey: KLIHYVJAYWCEDM-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC4=C(C=C32)C5=CC=CC=C5C=C4

Structural Properties:

Molecular Formula: C₂₂H₁₄
Molecular Weight: 278.354

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 22

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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.