6914
  -OEChem-01121013412D

 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
    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
    4.5981   -0.6550    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
    3.7321   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9650    0.0000 H   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  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3 10  1  0  0  0  0
  4  5  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
6914

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
108

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBgIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAAiAAEC4gIJiKDExKAcAAkwBEImAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4,6-trichlorophenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4,6-trichlorophenol

> <PUBCHEM_IUPAC_NAME>
2,4,6-trichlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4,6-trichlorophenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4,6-trichlorophenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H3Cl3O/c7-3-1-4(8)6(10)5(9)2-3/h1-2,10H

> <PUBCHEM_NIST_INCHIKEY>
LINPIYWFGCPVIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.7

> <PUBCHEM_EXACT_MASS>
195.924948

> <PUBCHEM_MOLECULAR_FORMULA>
C6H3Cl3O

> <PUBCHEM_MOLECULAR_WEIGHT>
197.44642

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
195.924948

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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>
48424493

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
32856

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox NTPHTS: National Toxicology Program (NTP) High Throughput Screening Project Structure-Index File <a href="http://www.epa.gov/ncct/dsstox/sdf_ntphts.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the National Institute of Environmental Health Sciences (NIEHS) NTP High Throughput Screening Initiative <a href="http://ntp.niehs.nih.gov/index.cfm?objectid=05F80E15-F1F6-975E-77DDEDBDF3B941CD"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
2,4,6-Trichlorophenol
88-06-2

> <PUBCHEM_GENERIC_REGISTRY_NAME>
88-06-2

> <PUBCHEM_XREF_EXT_ID>
32856

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

> <PUBCHEM_CID_ASSOCIATIONS>
6914  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  6  8
5  7  8
6  8  8
7  9  8
8  10  8
9  10  8

$$$$