BMRB

Biological Magnetic Resonance Data Bank


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

1,2,4-Benzenetriol

Graphical representations:

1,2,4-Benzenetriol image

Molecular Formula: C6 H6 O3

Natural Isotopic Abundance Mass: 126.11004

Mono-Isotopic Molecular Masses:

  • C12N14: 126.0316940589
  • C13N14: 132.0518230857
  • C12N15: 126.0316940589
  • C13N15: 132.0518230857

InCHi String: InChI=1S/C6H6O3/c7-4-1-2-5(8)6(9)3-4/h1-3,7-9H

canonical and isomeric SMILES: C1=CC(=C(C=C1O)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
benzene-1,2,4-triol

PubChem Substance (SID):   126596871   24850442   56312600
PubChem Compound (CID):   10787
KEGG: Compound ID   C02814
CAS Registry IDs:   533-73-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 533-73-3   MDL number MFCD00002198   MMCD cq_01712   EC Number 208-575-1   Sigma-Aldrich 173401_ALDRICH   ChEBI CHEBI:16971   EPA DSSTox 47470   BioCyc CPD-8130   ZINC ZINC00388437   UM-BBD c0264   ChemSpider 13884234   NMRShiftDB 20025926   NIST Chemistry WebBook 1529960672

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.