BMRB

Biological Magnetic Resonance Data Bank


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

2,4,6-trichlorophenol

Graphical representations:

2,4,6-trichlorophenol image

Molecular Formula: C6 H3 O Cl3

Natural Isotopic Abundance Mass: 197.44642

Mono-Isotopic Molecular Masses:

  • C12N14: 195.9249478484
  • C13N14: 201.9450768752
  • C12N15: 195.9249478484
  • C13N15: 201.9450768752

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2,4,6-trichlorophenol

PubChem Substance (SID):   111677816   9309   24900294
PubChem Compound (CID):   6914
KEGG: Compound ID   C07098
CAS Registry IDs:   88-06-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich T55301_ALDRICH   EPA DSSTox 32856   ChEBI CHEBI:28755   NMRShiftDB 10015994   ZINC ZINC00391974   NIST Chemistry WebBook 1125257858   MMCD cq_04171   MDL MFCD00002172

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.