992
  -OEChem-01271016352D

 13 13  0     0  0  0  0  0  0999 V2000
    5.4641    0.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8450    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.1550    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
992

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgIAAHAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAACgIACAAACAYAkCAABoAAAgCAAABAAAACAAAgJEAAikAEC4gIJiKDEhKAcAAkwBEImAeAQAAAACAQAQCACAQAQCACAQAQCAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,3,4,5,6-pentachlorophenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,3,4,5,6-pentachlorophenol

> <PUBCHEM_IUPAC_NAME>
2,3,4,5,6-pentachlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,3,4,5,6-pentachlorophenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,3,4,5,6-pentachlorophenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6HCl5O/c7-1-2(8)4(10)6(12)5(11)3(1)9/h12H

> <PUBCHEM_NIST_INCHIKEY>
IZUPBVBPLAPZRR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5.1

> <PUBCHEM_EXACT_MASS>
265.844053

> <PUBCHEM_MOLECULAR_FORMULA>
C6HCl5O

> <PUBCHEM_MOLECULAR_WEIGHT>
266.33654

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1(=C(C(=C(C(=C1Cl)Cl)Cl)Cl)Cl)O

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
263.847003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
56313955

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
48960

> <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 GSE5604 <a href="http://www.ncbi.nlm.nih.gov/geo/query/acc.cgi?acc=GSE5604target=_blank">Display GEO Series Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
87-86-5
PCP
Pentachlorophenol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
87-86-5

> <PUBCHEM_XREF_EXT_ID>
48960

> <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=GSE5604

> <PUBCHEM_CID_ASSOCIATIONS>
992  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  12  8
7  8  8
7  9  8
8  11  8
9  10  8

$$$$