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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1,4-Benzoquinone

Graphical representations:

1,4-Benzoquinone image

View large 3D structure

Molecular Formula: C6 H4 O4

Natural Isotopic Abundance Mass: 108.09476

Mono-Isotopic Molecular Masses:

  • C12N14: 108.0211293726
  • C13N14: 114.0412583994
  • C12N15: 108.0211293726
  • C13N15: 114.0412583994

InChI String: InChI=1S/C6H4O2/c7-5-1-2-6(8)4-3-5/h1-4H

Canonical and Isomeric SMILES: C1=CC(=O)C=CC1=O

PUBCHEM iupac CAS NAME: PUBCHEM iupac OPENEYE NAME
1,4-benzoquinone

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
cyclohexa-2,5-diene-1,4-dione

PUBCHEM iupac TRADITIONAL NAME
p-benzoquinone

PubChem Substance (SID):   10387663   10503286   11110830
PubChem Compound (CID):   4650
KEGG: Compound ID   C00472
CAS Registry IDs:   106-51-4   19052-63-2   3225-29-4   51226-74-5   54560-36-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CCRIS 933   Caswell No. 719C   ChEBI CHEBI:16509   ChemDB 3967976   ChemIDplus 003225294   DTP/NCI 36324   EINECS 203-405-2   EPA DSSTox 145   EPA Pesticide Chemical Code 059805   HSDB 1111   NCGC NCGC00015139-01   NIAID 000153   NIST 4188444502   NIST Chemistry WebBook 4188444502   NMRShiftDB 10015929   UM-BBD c0261

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