BMRB

Biological Magnetic Resonance Data Bank


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

2,5-dichlorohydroquinone

Graphical representations:

2,5-dichlorohydroquinone image

View large 3D structure

Molecular Formula: C6 H4 O2 Cl2

Natural Isotopic Abundance Mass: 179.00076

Mono-Isotopic Molecular Masses:

  • C12N14: 177.9588347926
  • C13N14: 183.9789638194
  • C12N15: 177.9588347926
  • C13N15: 183.9789638194

InChI String: InChI=1S/C6H4Cl2O2/c7-3-1-5(9)4(8)2-6(3)10/h1-2,9-10H

canonical and isomeric SMILES: C1=C(C(=CC(=C1Cl)O)Cl)O

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
2,5-dichlorobenzene-1,4-diol

PUBCHEM iupac TRADITIONAL NAME
2,5-dichlorohydroquinone

PubChem Substance (SID):   10536613   111677799   12052337
PubChem Compound (CID):   65
KEGG: Compound ID   n/a
CAS Registry IDs:   824-69-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChemSpider 64   MDL MFCD00041749   MMCD cq_03775   NIST Chemistry WebBook 687497401   NextBio 65   Sigma-Aldrich 480487_ALDRICH   UM-BBD c0364   ZINC ZINC00403237

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