Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C6H6O

Natural Isotopic Abundance Mass: 94.1112400000

Mono-Isotopic Molecular Masses:

  • C12N14: 94.0418648147
  • C13N14: 100.061993841
  • C12N15: 94.0418648147
  • C13N15: 100.061993841

InChI string: InChI=1/C6H6O/c7-6-4-2-1-3-5-6/h1-5,7H

IUPAC: phenol

PubChem Compound (CID): 996
KEGG Compound ID: C00146
ChemIDplus: 000108952
CAS Registry number: 50356-25-7 8002-07-1 108-95-2 14534-23-7 139-02-6
EINECS: 203-632-7
Caswell No.: 649
CCRIS: 504
EPA Pesticide Chemical Code: 064001
HSDB: 113
FEMA No.: 3223

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,