-OEChem-04131210272D

  9  8  0     0  0  0  0  0  0999 V2000
    2.2992   -1.9954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4522   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6053   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7514   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1530   -1.3257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9045   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
48417489

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
27093

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox HPVCSI: EPA High Production Volume (HPV) Challenge Program Structure-Index File <a href="http://www.epa.gov/ncct/dsstox/sdf_hpvcsi.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the EPA HPV Challenge <a href="http://www.epa.gov/chemrtk/"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
141-97-9
Butanoic acid, 3-oxo-, ethyl ester
ethyl 3-oxobutanoate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
141-97-9

> <PUBCHEM_XREF_EXT_ID>
27093

> <PUBCHEM_EXT_DATASOURCE_URL>
http://www.epa.gov/ncct/dsstox/sdf_hpvcsi.html

> <PUBCHEM_CID_ASSOCIATIONS>
8868  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$