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:

Phenol image

Molecular Formula: C6 H6 O

Natural Isotopic Abundance Mass: 94.1112400000

Mono-Isotopic Molecular Masses:

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

InCHi String:

canonical SMILES: C1=CC=C(C=C1)O

IUPAC: IUPAC traditional: IUPAC openeye: IUPAC cas: IUPAC systematic

PubChem Substance (SID):   85165094   151081   3446
PubChem Compound (CID):   996
KEGG: Compound ID   C00146
CAS Registry IDs:   50356-25-7   8002-07-1   108-95-2   14534-23-7   139-02-6
PDB Chemical Component   IPH
Miscellaneous Databases and IDs:   ChemIDplus 000108952   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.