picene

Synonyms: "3,4-benzchrysene", "pycene", "benzo[a]chrysene", "benzo(a)chrysene", "1,2:7,8-dibenzophenanthrene", "beta,beta-binaphthyleneethene", "dibenzo(a,i)phenanthrene", "1,2,7,8-dibenzphenanthrene", "dibenzo[a,i]phenanthrene", "1,8-dibenzophenanthrene", "1,7,8-dibenzphenanthrene".

Source: Picene is used as a tracer for coal combustion

Identifiers:

IUPAC Name: picene
CAS Number: 213-46-7
PubChem ID: 9162
InChiKey: GBROPGWFBFCKAG-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=C3C=CC5=CC=CC=C54

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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2D structure (.sdf)
3D structure (.sdf)
3D structure (.mol2)
3D structure (.pdb)
3D structure (.pdbqt)

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Evidence Supporting This Chemical as an Endocrine Disruptor
TEDX List of Potential Endocrine Disruptors

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.