Marvin  05140620192D          

  6  5  0  0  0  0            999 V2000
    1.0717    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.0313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.5082    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.2063    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -1.1541   -0.0072    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  5  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <ID>
CHEBI:28094

> <NAME>
2,2,2-trichloroethanol

> <STAR>
3

> <SECONDARY_ID>
CHEBI:9685; CHEBI:27098

> <SYNONYM>
Trichloroethanol; 2,2,2-Trichloroethanol; 2,2,2-trichloro-1-ethanol

> <IUPAC_NAME>
2,2,2-trichloroethanol

> <FORMULA>
C2H3Cl3O

> <MASS>
149.40272

> <MONOISOTOPIC_MASS>
147.92495

> <CHARGE>
0

> <SMILES>
OCC(Cl)(Cl)Cl

> <INCHI>
InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2

> <INCHIKEY>
KPWDGTGXUYRARH-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1697495

> <CAS_REGISTRY_NUMBER>
115-20-8

> <GMELIN_REGISTRY_NUMBER>
2407

> <CHEMIDPLUS>
115-20-8

> <KEGG_COMPOUND_ACCESSION>
C07490

> <NIST_CHEMISTRY_WEBBOOK>
115-20-8

$$$$