BMRB

Biological Magnetic Resonance Data Bank


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

2,4-dichlorophenol

Graphical representations:

2,4-dichlorophenol image

View large 3D structure

Molecular Formula: C6 H4 O Cl2

Natural Isotopic Abundance Mass: 163.00136

Mono-Isotopic Molecular Masses:

  • C12N14: 161.9639201705
  • C13N14: 167.9840491973
  • C12N15: 161.9639201705
  • C13N15: 167.9840491973

InChI String: InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

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

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
2,4-dichlorophenol

PubChem Substance (SID):   111677829   24846717   48421460
PubChem Compound (CID):   8449
KEGG: Compound ID   C004762
CAS Registry IDs:   120-83-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Comparative Toxicogenomics Database C004762   EPA DSSTox 43005   MDL MFCD00002169   MMCD cq_01602   Sigma-Aldrich 105953_ALDRICH

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