BMRB

Biological Magnetic Resonance Data Bank


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

4,4'-DDD

Graphical representations:

4,4'-DDD image

View large 3D structure

Molecular Formula: C14 H10 Cl4

Natural Isotopic Abundance Mass: 320.0412

Mono-Isotopic Molecular Masses:

  • C12N14: 317.953661161
  • C13N14: 332.0006288902
  • C12N15: 317.953661161
  • C13N15: 332.0006288902

InChI String: InChI=1S/C14H10Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8,13-14H

canonical and isomeric SMILES: C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)Cl)Cl

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac TRADITIONAL NAME
1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethyl]benzene

PUBCHEM iupac SYSTEMATIC NAME
1-[2,2-bis(chloranyl)-1-(4-chlorophenyl)ethyl]-4-chloranyl-benzene

PubChem Substance (SID):   103469202   10533988   126596885
PubChem Compound (CID):   6294
KEGG: Compound ID   C06636
CAS Registry IDs:   72-54-8
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Beilstein Registry Number 1914072   CAS 72-54-8   ChEBI CHEBI:27841   ChEMBL CHEMBL196590   EPA DSSTox 32132   MDL number MFCD00000851   MMCD cq_03811   NIST Chemistry WebBook 2029558101   Sigma-Aldrich 35486_RIEDEL

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