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

View large 3D structure

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

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.

Atom numbering calculated using ALATIS. Citation: 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,