chrysene

Synonyms: "chrysene", "benzo[a]phenanthrene", "1,2-benzophenanthrene", "1,2-benzphenanthrene", "1,2,5,6-dibenzonaphthalene", "benz[a]phenanthrene", "benz(a)phenanthrene", "benzo(a)phenanthrene", "chrysen", "Benzo(a)phenanthrene".

Source: Chrysene is a high molecular weight polycyclic aromatic hydrocarbon, produced during incomplete combustion of organic materials.

Identifiers:

IUPAC Name: chrysene
CAS Number: 218-01-9
PubChem ID: 9171
InChiKey: WDECIBYCCFPHNR-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=C2C=CC4=CC=CC=C43

Structural Properties:

Molecular Formula: C₁₈H₁₂
Molecular Weight: 228.294

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 18

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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.
Vinggaard AM, Hnida C, Larsen JC. 2000. Environmental polycyclic aromatic hydrocarbons affect androgen receptor activation in vitro. Toxicology 145(2-3):173-183. DOI: 10.1016/S0300-483X(00)00143-8. URL: https://www.sciencedirect.com/science/article/pii/S0300483X00001438.