BMRB

Biological Magnetic Resonance Data Bank


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

1,4-Benzoquinone

Graphical representations:

1,4-Benzoquinone image

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:

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

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

PUBCHEM iupac TRADITIONAL NAME
p-benzoquinone

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

PubChem Substance (SID):   588828   11110830   7851637
PubChem Compound (CID):   4650
KEGG: Compound ID   C00472
CAS Registry IDs:   54560-36-0   51226-74-5   106-51-4   3225-29-4   19052-63-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CCRIS 933   DTP/NCI 36324   Caswell No. 719C   EPA Pesticide Chemical Code 059805   HSDB 1111   NMRShiftDB 10015929   NIST Chemistry WebBook 4188444502   UM-BBD c0261   NIAID 000153   ChemDB 3967976   ChemIDplus 003225294   ChEBI CHEBI:16509   NIST 4188444502   EPA DSSTox 145   EINECS 203-405-2   NCGC NCGC00015139-01

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.