BMRB

Biological Magnetic Resonance Data Bank


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

1,2,4-Trichlorobenzene

Graphical representations:

1,2,4-Trichlorobenzene image

Molecular Formula: C6 H3 Cl3

Natural Isotopic Abundance Mass: 181.44702

Mono-Isotopic Molecular Masses:

  • C12N14: 179.9300332263
  • C13N14: 185.9501622531
  • C12N15: 179.9300332263
  • C13N15: 185.9501622531

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
1,2,4-trichlorobenzene

PUBCHEM iupac SYSTEMATIC NAME
1,2,4-tris(chloranyl)benzene

PubChem Substance (SID):   126596881   24862633   8820
PubChem Compound (CID):   13
KEGG: Compound ID   C06594
CAS Registry IDs:   63697-18-7   120-82-1
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 120-82-1   MMCD cq_03769   Beilstein Registry Number 956819   MDL number MFCD00000547   Sigma-Aldrich 36627_RIEDEL   ChEBI CHEBI:28222   EPA DSSTox 32724   BioCyc 124-TCB   ZINC ZINC00388208   ChemIDplus 063697187   ChEMBL CHEMBL296348   ChemSpider 14246059   Comparative Toxicogenomics Database C009947

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.