Biological Magnetic Resonance Data Bank

A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB


Phenanthrene synonyms

Phenanthracene; Phenanthrin; Phenanthrene; Phenanthren; Ravatite; PEY


Graphical representations:


View large 3D structure

Molecular Formula: C14H10

Natural Isotopic Abundance Mass: 178.2292

Mono-Isotopic Molecular Masses:

  • C12N14: 178.078250321
  • C13N14: 192.1252180502
  • C12N15: 178.078250321
  • C13N15: 192.1252180502

InChI string: InChI=1S/C14H10/c1-3-7-13-11(5-1)9-10-12-6-2-4-8-14(12)13/h1-10H

PubChem Compound (CID): 995
CAS Registry number: 85-01-8
Sigma-Aldrich: P11409_ALDRICH
ChEBI: CHEBI:28851
HSDB: 2166
ChemIDplus: 000085018
ChemSpider: 19907022
MMDB: 42266.10
EINECS: 201-581-5
CCRIS: 1233
NMRShiftDB: 10016515
NIAID: 017523
DTP/NCI: 26256
Comparative Toxicogenomics Database: C031181
EPA DSSTox: 33874
UM-BBD: c0431
KEGG Compound ID: C11422
ChemDB: 4987606
NCGC: NCGC00091177-01
NIST Chemistry WebBook: 1635576906
MMCD: cq_08060
MDL: MFCD00001168
PDB Compound ID: PEY

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73,