indeno[1,2,3-cd]pyrene

Synonyms: "indeno(1,2,3-CD)pyrene", "o-phenylenepyrene", "2,3-phenylenepyrene", "1,10-(1,2-phenylene)pyrene", "1,10-(o-phenylene)pyrene", "2,3-o-phenylenepyrene".

Source: Indeno[1,2,3-cd]pyrene is a polycyclic aromatic hydrocarbon, which is a major environmental pollutant. It can be formed via incomplete combustion of organic matter.

Identifiers:

IUPAC Name: hexacyclo[16.3.1.02,7.08,21.011,20.014,19]docosa-1(22),2,4,6,8(21),9,11(20),12,14(19),15,17-undecaene
CAS Number: 193-39-5
PubChem ID: 9131
InChiKey: SXQBHARYMNFBPS-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C3=C4C2=CC5=CC=CC6=C5C4=C(C=C6)C=C3

Structural Properties:

Molecular Formula: C₂₂H₁₂
Molecular Weight: 276.338

Pharmacophore Features:

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

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3D structure (.sdf)
3D structure (.mol2)
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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.