6597
  -OEChem-05092412502D

  8  7  0     0  0  0  0  0  0999 V2000
    2.0000    0.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  4  6  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6597

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
60.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQBAMAAGAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgIACAAAAAOAgMAACAAAAgAIAACQCAAAAAAAAAAAAAAAAQBAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dichloroacetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dichloroacetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dichloroacetic acid

> <PUBCHEM_IUPAC_NAME>
2,2-dichloroacetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-bis(chloranyl)ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dichloroacetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

> <PUBCHEM_IUPAC_INCHIKEY>
JXTHNDFMNIQAHM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
0.9

> <PUBCHEM_EXACT_MASS>
127.9431847

> <PUBCHEM_MOLECULAR_FORMULA>
C2H2Cl2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
128.94

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
127.9431847

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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

$$$$