Marvin  11071216102D          

  7  6  0  0  0  0            999 V2000
    0.6188    0.7698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6188   -0.0553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3332   -0.4678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.8802    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -0.4678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8102   -0.0553    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957   -1.2928    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  5  2  1  0  0  0  0
  2  1  2  0  0  0  0
  2  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <ID>
CHEBI:48814

> <NAME>
trichloroacetaldehyde

> <DEFINITION>
An organochlorine compound that consists of  acetaldehyde where all the methyl hydrogens are replaced by chloro groups.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:48812; CHEBI:34621

> <SYNONYM>
Trichloroacetaldehyde; TRI-CHLORO-ACETALDEHYDE; Chloral; 2,2,2-trichloroethanal

> <IUPAC_NAME>
trichloroacetaldehyde

> <FORMULA>
C2HCl3O

> <MASS>
147.38800

> <MONOISOTOPIC_MASS>
145.90930

> <CHARGE>
0

> <SMILES>
[H]C(=O)C(Cl)(Cl)Cl

> <INCHI>
InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H

> <INCHIKEY>
HFFLGKNGCAIQMO-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
506422

> <CAS_REGISTRY_NUMBER>
75-87-6

> <REAXYS_REGISTRY_NUMBER>
506422

> <CHEMIDPLUS>
75-87-6

> <DRUGBANK_ACCESSION>
DB02650

> <KEGG_COMPOUND_ACCESSION>
C14866

> <NIST_CHEMISTRY_WEBBOOK>
75-87-6

> <PDBECHEM_ACCESSION>
CLX

> <WIKIPEDIA_ACCESSION>
Chloral

> <PUBMED_CITATION>
14975357

$$$$