BMRB

Biological Magnetic Resonance Data Bank


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

Benzene-1,2-diol

Benzene-1,2-diol bmse012614 - Data

Benzene-1,2-diol synonyms

Wikipedia:

Graphical representations:

benzene-1,2-diol

View large 3D structure

Molecular Formula: C6H6O2

Natural Isotopic Abundance Mass: 110.11063999999999

Mono-Isotopic Molecular Masses:

  • C12N14: 110.036779432
  • C13N14: 116.05690846000002
  • C12N15: 110.036779432
  • C13N15: 116.05690846000002

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

IUPAC: b'benzene-1,2-diol'

BMRB Ligand Expo: CAQ
EU-OPENSCREEN: EOS103440

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, https://www.nature.com/articles/sdata201773)