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>
53788255

> <PUBCHEM_SUBSTANCE_VERSION>
6

> <PUBCHEM_EXT_DATASOURCE_NAME>
Comparative Toxicogenomics Database

> <PUBCHEM_EXT_DATASOURCE_REGID>
C004762

> <PUBCHEM_SUBSTANCE_COMMENT>
The Comparative Toxicogenomics Database (CTD) promotes understanding about the effects of environmental chemicals
on human health by curating chemical-gene/protein interactions and chemical- and gene-disease relationships from
the literature.  Click on these links to find specific, curated data for this chemical at CTD:
<a href="http://ctd.mdibl.org/detail.go?view=gene&type=chem&acc=C004762">Genes and Proteins</a>
<a href="http://ctd.mdibl.org/detail.go?view=ixn&type=chem&acc=C004762">Chemical-Gene Interactions</a>
<a href="http://ctd.mdibl.org/detail.go?view=pathway&type=chem&acc=C004762">Pathways</a>
Depositor-supplied synonyms are taken from MeSH (Medical Subject Headings).

> <PUBCHEM_SUBSTANCE_SYNONYM>
120-83-2
2,4-dichlorophenol
2,4-dichlorophenol potassium
2,4-dichlorophenol sodium
2,4-dichlorophenol, 14C-labeled cpd
4,6-dichlorophenol
C004762

> <PUBCHEM_GENERIC_REGISTRY_NAME>
120-83-2

> <PUBCHEM_XREF_EXT_ID>
C004762

> <PUBCHEM_NCBI_TAXONOMY_ID>
8128
9606
9913
10090
10116
13013
143606

> <PUBCHEM_NCBI_GENE_ID>
196
213
367
3456
4790
5034
6257
11622
11657
11835
15977
18033
18453
20182
24186
24208
24481
25506
25690
44503
81736
140634
247744
280675
280714
280717
281373
281845
317733
361801
373907
374091
395048
396033
396197
396654
396960
397582
398075
398659
399248
399456
403550
403588
406673
422165
442859
443042
443467
445459
448227
448843
449595
454970
461260
461406
462601
463278
475251
481558
481735
483369
493849
504943
548691
559931
565756
574293
613065
616115
619388
704892
710324
711414
714254
747460
751774
751827
751869
778536
100005148
100008995
100033980
100049228
100052545
100125806
100135700
100136916
100136926
100142683
100171490
100173809
100174145
100192396

> <PUBCHEM_PUBMED_ID>
12049848
16107550
16152969
16617682
17015962
18177342
18207673
18294747
18348291

> <PUBCHEM_EXT_DATASOURCE_URL>
http://ctd.mdibl.org/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ctd.mdibl.org/detail.go?type=chem&acc=C004762

> <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

$$$$