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

View large 3D structure

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: InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

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

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

PubChem Substance (SID):   10537378   111677816   11533221
PubChem Compound (CID):   6914
KEGG: Compound ID   C07098
CAS Registry IDs:   88-06-2
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:28755   EPA DSSTox 32856   MDL MFCD00002172   MMCD cq_04171   NIST Chemistry WebBook 1125257858   NMRShiftDB 10015994   Sigma-Aldrich T55301_ALDRICH   ZINC ZINC00391974

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