5257909
 OpenBabel05082101102D

 18 18  0  0  0  0  0  0  0  0999 V2000
    2.0000    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
M  CHG  1   5  -1
M  END
>  <PUBCHEM_COMPOUND_CID>
5257909

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
207

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBwMAAGAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgIAAAAACAagkCIwDoAABACIACDSCAICCAAgJUAAikBGC4gNJiOFMh6COCCkwBEKqAeAQAAAACAQAQCACAQAQCACAQAQCAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2,4,5-trichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(2,4,5-trichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(2,4,5-trichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_NAME>
2-(2,4,5-trichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2,4,5-tris(chloranyl)phenoxy]ethanoate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2,4,5-trichlorophenoxy)acetate

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H5Cl3O3/c9-4-1-6(11)7(2-5(4)10)14-3-8(12)13/h1-2H,3H2,(H,12,13)/p-1

>  <PUBCHEM_IUPAC_INCHIKEY>
SMYMJHWAQXWPDB-UHFFFAOYSA-M

>  <PUBCHEM_XLOGP3>
4

>  <PUBCHEM_EXACT_MASS>
252.922602

>  <PUBCHEM_MOLECULAR_FORMULA>
C8H4Cl3O3-

>  <PUBCHEM_MOLECULAR_WEIGHT>
254.5

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=C(C(=CC(=C1Cl)Cl)Cl)OCC(=O)[O-]

>  <PUBCHEM_CACTVS_TPSA>
49.4

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
252.922602

>  <PUBCHEM_TOTAL_CHARGE>
-1

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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_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

$$$$
