pyrene

Synonyms: "benzo[def]phenanthrene", "pyren", "beta-pyrene", "pyrene[def]phenanthrene".

Source: Pyrene is a polycyclic aromatic hydrocarbon and is obtained during the combustion of organic compounds

Identifiers:

IUPAC Name: pyrene
CAS Number: 129-00-0
PubChem ID: 31423
InChiKey: BBEAQIROQSPTKN-UHFFFAOYSA-N
Canonical SMILES: C1=CC2=C3C(=C1)C=CC4=CC=CC(=C43)C=C2

Structural Properties:

Molecular Formula: C₁₆H₁₀
Molecular Weight: 202.256

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 16

Downloads

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

Search Similar molecules

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.