Phenanthrene

Synonyms: Phenanthren, "Phenanthrin", "Phenanthracene", "Ravatite", "Phenantrin", "Phenanthrene, pure", "Coal tar pitch volatiles: phenanthrene".

Source: Phenanthrene is produced by incomplete combustion of fossil fuels, and from plant-derived precursors in sediments. Comercially, phenanthrene is used to make dyes, plastics, pesticides, explosives, drugs and steroids

Identifiers:

IUPAC Name: phenanthrene
CAS Number: 85-01-8
PubChem ID: 995
InChiKey: YNPNZTXNASCQKK-UHFFFAOYSA-N
Canonical SMILES: C1=CC=C2C(=C1)C=CC3=CC=CC=C32

Structural Properties:

Molecular Formula: C₁₄H₁₀
Molecular Weight: 178,230

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 0
Number of atoms different from hydrogen: 14

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 Emerging Contaminant

Baldwin, A. K., Corsi, S. R., De Cicco, L. A., Lenaker, P. L., Lutz, M. A., Sullivan, D. J., & Richards, K. D. (2016). Organic contaminants in Great Lakes tributaries: Prevalence and potential aquatic toxicity. Science of the Total Environment, 554, 42-52.

External Links

PubChem

PubMed (general search)

PubMed (search as emerging contaminant)

2D-structure

3D-structure