5787
  -OEChem-01061015252D

 15 15  0     0  0  0  0  0  0999 V2000
    2.0000    0.4400    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -2.5600    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5787

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
161

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBgMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIACAAADAKAmCAwCIAAAgCIAiDSCAACAAAkBQAIiAEACsgIJjKBFxCAcQAkwAEInYeIyCCOBAAAAACBAAAIAAAAAQIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-dichlorobenzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-dichlorobenzoic acid

> <PUBCHEM_IUPAC_NAME>
2,4-dichlorobenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dichlorobenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dichlorobenzoic acid

> <PUBCHEM_NIST_INCHI>
InChI=1S/C7H4Cl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3H,(H,10,11)

> <PUBCHEM_NIST_INCHIKEY>
ATCRIUVQKHMXSH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.8

> <PUBCHEM_EXACT_MASS>
189.958835

> <PUBCHEM_MOLECULAR_FORMULA>
C7H4Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
191.01146

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
189.958835

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
48424502

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
32865

> <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-Dichlorobenzoic acid
50-84-0

> <PUBCHEM_GENERIC_REGISTRY_NAME>
50-84-0

> <PUBCHEM_XREF_EXT_ID>
32865

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

> <PUBCHEM_CID_ASSOCIATIONS>
5787  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

$$$$