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-dichloroethane

Graphical representations:

1,2-dichloroethane image

View large 3D structure

Molecular Formula: C2 H4 Cl2

Natural Isotopic Abundance Mass: 98.95916

Mono-Isotopic Molecular Masses:

  • C12N14: 97.9690055484
  • C13N14: 99.975715224
  • C12N15: 97.9690055484
  • C13N15: 99.975715224

InChI String: InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2

canonical and isomeric SMILES: C(CCl)Cl

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME: PUBCHEM iupac TRADITIONAL NAME
1,2-dichloroethane

PubChem Substance (SID):   10506335   1922   24857161
PubChem Compound (CID):   11
KEGG: Compound ID   C06752
CAS Registry IDs:   107-06-2
PDB Chemical Component   DCE
Miscellaneous Databases and IDs:   ChEBI CHEBI:27789   ChemDB 3969530   ChemSpider 16128224   DrugBank DB03733   EPA DSSTox 32731   MDL MFCD00000963   MMCD cq_03898   NIST Chemistry WebBook 1655202827   Sigma-Aldrich 284505_ALDRICH

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