5281168
  -OEChem-12090814582D

 17 16  0     0  0  0  0  0  0999 V2000
    2.0000   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.2500    0.0000 C   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
    6.7287    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -0.7249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
5281168

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
64.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICAAAAAACIAChSgAAAAAAgAAAICAAAAEgAAAAAAQAAAAAAgAAIAYIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_CAS_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(E)-hex-2-enal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-hex-2-enal

> <PUBCHEM_NIST_INCHI>
InChI=1/C6H10O/c1-2-3-4-5-6-7/h4-6H,2-3H2,1H3/b5-4+

> <PUBCHEM_CACTVS_XLOGP>
1.9

> <PUBCHEM_EXACT_MASS>
98.073165

> <PUBCHEM_MOLECULAR_FORMULA>
C6H10O

> <PUBCHEM_MOLECULAR_WEIGHT>
98.143

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCC=CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC\C=C\C=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
98.073165

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_SUBSTANCE_ID>
48414801

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
21609

> <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: representative isomer in mixture; E-isomer
Chemical Note: mixture of Z,E isomers
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>
(2E)-hex-2-enal
2-hexenal
505-57-7

> <PUBCHEM_GENERIC_REGISTRY_NAME>
505-57-7

> <PUBCHEM_XREF_EXT_ID>
21609

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

> <PUBCHEM_CID_ASSOCIATIONS>
5281168  1

$$$$