3036
  -OEChem-08210912442D

 28 29  0     0  0  0  0  0  0999 V2000
    2.0000    2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.3660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.6340    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  9  1  0  0  0  0
  3  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 21  1  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 17  2  0  0  0  0
 13 24  1  0  0  0  0
 14 18  2  0  0  0  0
 14 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
3036

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
250

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAHAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADQKAGKAwAIAAAACAAiBCAAACAAAgBQAIiAAAAogIICKBExCAIAAggAAIiAcAgMAOhAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <PUBCHEM_IUPAC_CAS_NAME>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <PUBCHEM_IUPAC_NAME>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-chloro-4-[2,2,2-trichloro-1-(4-chlorophenyl)ethyl]benzene

> <PUBCHEM_NIST_INCHI>
InChI=1S/C14H9Cl5/c15-11-5-1-9(2-6-11)13(14(17,18)19)10-3-7-12(16)8-4-10/h1-8,13H

> <PUBCHEM_NIST_INCHIKEY>
YVGGHNCTFXOJCH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
6.9

> <PUBCHEM_EXACT_MASS>
353.911739

> <PUBCHEM_MOLECULAR_FORMULA>
C14H9Cl5

> <PUBCHEM_MOLECULAR_WEIGHT>
354.48626

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(C2=CC=C(C=C2)Cl)C(Cl)(Cl)Cl)Cl

> <PUBCHEM_CACTVS_TPSA>
0

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.914689

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
56313889

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
48884

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox GEOGSE: National Center for Biotechnology Information (NCBI) Gene Expression Omnibus (GEO) Series Experiment Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_geogse.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit GEO Series Microarray Experiment Accession ID GSE5713 <a href="http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713target=_blank">Display GEO Series Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
1,1'-(2,2,2-trichloroethane-1,1-diyl)bis(4-chlorobenzene)
50-29-3
DDT

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-29-3

> <PUBCHEM_XREF_EXT_ID>
48884

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5713

> <PUBCHEM_CID_ASSOCIATIONS>
3036  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
11  15  8
12  16  8
13  17  8
14  18  8
15  19  8
16  18  8
17  19  8
7  10  8
7  12  8
8  11  8
8  13  8

$$$$