Marvin  08220610392D          
 
  4  3  0  0  0  0            999 V2000
    0.3572   -0.2063    0.0000 C   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
   -1.0717   -0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
M  END
> <ID>
CHEBI:29027

> <NAME>
trans-1,2-dichloroethene

> <STAR>
3

> <SECONDARY_ID>
CHEBI:10701; CHEBI:18808

> <SYNONYM>
trans-dichloroethylene; trans-Acetylene dichloride; trans-1,2-dichloroethylene; trans-1,2-Dichloroethene; 1,2-trans-dichloroethylene; (E)-1,2-dichloroethylene

> <IUPAC_NAME>
(E)-1,2-dichloroethene

> <FORMULA>
C2H2Cl2

> <MASS>
96.94268

> <MONOISOTOPIC_MASS>
95.95336

> <CHARGE>
0

> <SMILES>
Cl\C=C\Cl

> <INCHI>
InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H/b2-1+

> <INCHIKEY>
KFUSEUYYWQURPO-OWOJBTEDSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1420761

> <CAS_REGISTRY_NUMBER>
540-59-0

> <GMELIN_REGISTRY_NUMBER>
259701

> <CHEMIDPLUS>
156-60-5

> <KEGG_COMPOUND_ACCESSION>
C06791

> <NIST_CHEMISTRY_WEBBOOK>
156-60-5

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