BMRB

Biological Magnetic Resonance Data Bank


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

Graphical representations:

tetrachloroethylene image

View large 3D structure

Molecular Formula: C2 Cl4

Natural Isotopic Abundance Mass: 165.8334

Mono-Isotopic Molecular Masses:

  • C12N14: 163.87541084
  • C13N14: 165.8821205156
  • C12N15: 163.87541084
  • C13N15: 165.8821205156

InChI String: InChI=1S/C2Cl4/c3-1(4)2(5)6

canonical and isomeric SMILES: C(=C(Cl)Cl)(Cl)Cl

PUBCHEM iupac NAME: PUBCHEM iupac SYSTEMATIC NAME
1,1,2,2-tetrachloroethene

PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME
1,1,2,2-tetrachloroethylene

PubChem Substance (SID):   111677775   24863125   75150
PubChem Compound (CID):   31373
KEGG: Compound ID   C06789
CAS Registry IDs:   127-18-4
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 371696_ALDRICH   DTP/NCI 9777   MMCD cq_03932   MDL MFCD00000834

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