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:

Hydroquinone image

View large 3D structure

Molecular Formula: C6 H6 O2

Natural Isotopic Abundance Mass: 110.1106400000

Mono-Isotopic Molecular Masses:

  • C12N14: 110.036779437
  • C13N14: 116.056908464
  • C12N15: 110.036779437
  • C13N15: 116.056908464

InChI String: InChI=1S/C6H6O2/c7-5-1-2-6(8)4-3-5/h1-4,7-8H

canonical SMILES: C1=CC(=CC=C1O)O

IUPAC: IUPAC openeye: IUPAC cas: IUPAC systematic

IUPAC traditional

PubChem Substance (SID):   85165097   173290   3812
PubChem Compound (CID):   785
KEGG: Compound ID   C00530
CAS Registry IDs:   8027-02-9   57534-13-1   123-31-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemIDplus 000123319   EINECS 204-617-8   CCRIS 714   HSDB 577

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,