-OEChem-10311114442D

 16 16  0     0  0  0  0  0  0999 V2000
    4.6604   -4.6120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -2.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6604   -6.9146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -3.4573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9897   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -3.4573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6638   -6.9146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -4.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6621   -1.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6518   -5.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9983    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 13  1  0  0  0  0
  2  8  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
57244136

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
39219

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox KIERBL: EPA Estrogen Receptor Ki Binding Study (Laws et al.) <a href="http://www.epa.gov/ncct/dsstox/sdf_kierbl.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,2-Benzenedicarboxylic acid, diethyl ester
84-66-2
Diethyl phthalate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
84-66-2

> <PUBCHEM_XREF_EXT_ID>
39219

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

> <PUBCHEM_CID_ASSOCIATIONS>
6781  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$