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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1,2,4-Benzenetriol

Graphical representations:

1,2,4-Benzenetriol image

View large 3D structure

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

PubChem Substance (SID):   10525711   12050856   126596871
PubChem Compound (CID):   10787
KEGG: Compound ID   C02814
CAS Registry IDs:   533-73-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   BioCyc CPD-8130   CAS 533-73-3   ChEBI CHEBI:16971   ChemSpider 13884234   EC Number 208-575-1   EPA DSSTox 47470   MDL number MFCD00002198   MMCD cq_01712   NIST Chemistry WebBook 1529960672   NMRShiftDB 20025926   Sigma-Aldrich 173401_ALDRICH   UM-BBD c0264   ZINC ZINC00388437

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