BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

Pyrocatechol image

View large 3D structure

Molecular Formula: C6 H6 O2

Natural Isotopic Abundance Mass: 110.11064

Mono-Isotopic Molecular Masses:

  • C12N14: 110.0367794368
  • C13N14: 116.0569084636
  • C12N15: 110.0367794368
  • C13N15: 116.0569084636

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

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
benzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
pyrocatechol

PubChem Substance (SID):   85165179   841730   38423771
PubChem Compound (CID):   289
KEGG: Compound ID   C01785
CAS Registry IDs:   12385-08-9   120-80-9
PDB Chemical Component   CAQ
Miscellaneous Databases and IDs:   Sigma-Aldrich C9510_SIAL   ChEBI CHEBI:18135   EPA DSSTox 257   BioCyc CATECHOL   ZINC ZINC00330145   ChemIDplus 012385089   UM-BBD c0097   ChemSpider 11316606   BIND 1521   MMDB 46692.25   NMRShiftDB 10015977

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