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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3,5-dichlorocatechol

Graphical representations:

3,5-dichlorocatechol 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/c7-3-1-4(8)6(10)5(9)2-3/h1-2,9-10H

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

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
3,5-dichlorobenzene-1,2-diol

PUBCHEM iupac TRADITIONAL NAME
3,5-dichloropyrocatechol

PubChem Substance (SID):   10436311   14709636   168922
PubChem Compound (CID):   26173
KEGG: Compound ID   C02933
CAS Registry IDs:   13673-92-2
PDB Chemical Component   35C   AFP   BFP   F6P   FBP   P6P   TA6
Miscellaneous Databases and IDs:   CCRIS 4063   ChEBI CHEBI:15788   ChemIDplus 013673922   ChemSpider 24384   NIST 1602735183   Sigma-Aldrich 545899_ALDRICH   UM-BBD c0290

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