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

View large 3D structure

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: InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

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

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

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

PubChem Substance (SID):   103225642   121364236   126596881
PubChem Compound (CID):   13
KEGG: Compound ID   C06594
CAS Registry IDs:   120-82-1   63697-18-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Beilstein Registry Number 956819   BioCyc 124-TCB   CAS 120-82-1   ChEBI CHEBI:28222   ChEMBL CHEMBL296348   ChemIDplus 063697187   ChemSpider 14246059   Comparative Toxicogenomics Database C009947   EPA DSSTox 32724   MDL number MFCD00000547   MMCD cq_03769   Sigma-Aldrich 36627_RIEDEL   ZINC ZINC00388208

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