8449
  -OEChem-01271016342D

 13 13  0     0  0  0  0  0  0999 V2000
    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
    2.8660    0.3450    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   -0.6550    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
    5.1350    0.6550    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
    5.1350   -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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6 10  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
8449

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
97.1

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgIAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAACAaAkCAwBoAAAgCAACBCAAACAAAgJUAIiAAGC4gIJiKDExKAcAAkwBEImAeAQAAAACAAAACACAAAQAAAAQAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichlorophenol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichlorophenol

> <PUBCHEM_IUPAC_NAME>
2,4-dichlorophenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dichlorophenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichlorophenol

> <PUBCHEM_NIST_INCHI>
InChI=1S/C6H4Cl2O/c7-4-1-2-6(9)5(8)3-4/h1-3,9H

> <PUBCHEM_NIST_INCHIKEY>
HFZWRUODUSTPEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.1

> <PUBCHEM_EXACT_MASS>
161.96392

> <PUBCHEM_MOLECULAR_FORMULA>
C6H4Cl2O

> <PUBCHEM_MOLECULAR_WEIGHT>
163.00136

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

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
161.96392

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
3

> <PUBCHEM_SUBSTANCE_ID>
48421460

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
24035

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox IRISTR: EPA Integrated Risk Information System (IRIS) Toxicity Review Database File <a href="http://www.epa.gov/ncct/dsstox/sdf_iristr.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the EPA IRIS <a href="http://cfpub.epa.gov/ncea/iris/index.cfm?fuseaction=iris.showQuickView&substance_nmbr=0041"target="_blank">Chemical Results Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
120-83-2
2,4-Dichlorophenol

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-83-2

> <PUBCHEM_XREF_EXT_ID>
24035

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://cfpub.epa.gov/ncea/iris/index.cfm?fuseaction=iris.showQuickView&substance_nmbr=0041

> <PUBCHEM_CID_ASSOCIATIONS>
8449  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
4  5  8
4  6  8
5  7  8
6  8  8
7  9  8
8  9  8

$$$$