1060
  -OEChem-09260813162D

 10  9  0     0  0  0  0  0  0999 V2000
    2.5369    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  4  2  0  0  0  0
  3  6  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1060

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
84

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAACASAgAACCAAAAgAIAICQCAIAAAAAAAAAAAFAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-oxopropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-oxopropanoic acid

> <PUBCHEM_IUPAC_NAME>
2-oxopropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-oxopropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
pyruvic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)/f/h5H

> <PUBCHEM_CACTVS_XLOGP>
-0.5

> <PUBCHEM_EXACT_MASS>
88.016044

> <PUBCHEM_MOLECULAR_FORMULA>
C3H4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
88.06206

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

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

> <PUBCHEM_CACTVS_TPSA>
54.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
88.016044

> <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>
2

> <PUBCHEM_SUBSTANCE_ID>
48414842

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
21650

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox DBPCAN: EPA Water Disinfection By-Products with Carcinogenicity Estimates Database File: <a href="http://www.epa.gov/ncct/dsstox/sdf_dbpcan.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the EPA OncoLogic Information <a href="http://www.epa.gov/opptintr/newchems/tools/oncologic.htm"target="_blank">Website</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
127-17-3
2-oxopropanoic acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
127-17-3

> <PUBCHEM_XREF_EXT_ID>
21650

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

> <PUBCHEM_CID_ASSOCIATIONS>
1060  1

$$$$