-OEChem-03101014052D

 16 17  0     0  0  0  0  0  0999 V2000
    5.7560    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7560   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6048   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9072   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4536   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -1.3262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3024   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0584   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2096   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1512   -3.9878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -3.3247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  1  0  0  0  0
  5  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 14 16  2  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
0

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_SUBSTANCE_ID>
48422037

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
22531

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox NCTRER: FDA National Center for Toxicology Research (NCTR) Estrogen Receptor Binding Database File <a href="http://www.epa.gov/ncct/dsstox/sdf_nctrer.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: representative isomer in mixture; E- isomer
Chemical Note: mixture of Z,E isomers
For further information visit the NCTR Endocrine Disruptor Knowledge Base <a href="http://edkb.fda.gov/index.html"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
(2E)-1,3-diphenylprop-2-en-1-one
94-41-7
chalcone

> <PUBCHEM_GENERIC_REGISTRY_NAME>
94-41-7

> <PUBCHEM_XREF_EXT_ID>
22531

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

> <PUBCHEM_CID_ASSOCIATIONS>
637760  1

> <PUBCHEM_COORDINATE_TYPE>
1
3

$$$$