177
  -OEChem-10210915402D

  7  6  0     0  0  0  0  0  0999 V2000
    3.7321    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
177

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
10.3

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcYBAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAAAACggAICAAAAAAAIAAgQgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_CAS_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_NAME>
acetaldehyde

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanal

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetaldehyde

> <PUBCHEM_NIST_INCHI>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <PUBCHEM_NIST_INCHIKEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
44.026215

> <PUBCHEM_MOLECULAR_FORMULA>
C2H4O

> <PUBCHEM_MOLECULAR_WEIGHT>
44.05256

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=O

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
44.026215

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
3

> <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>
48422755

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
30609

> <PUBCHEM_SUBSTANCE_COMMENT>
Substance included in EPA DSSTox NTPBSI: National Toxicology Program (NTP) Bioassay On-line Database Structure-Index Locator File <a href="http://www.epa.gov/ncct/dsstox/sdf_ntpbsi.html"target="_blank">[link to DSSTox SDF Download Page]</a>
Structure Shown: tested chemical
For further information visit the NTP Study <a href="http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.ntpstudiesforchemical&cas_no=75-07-0"target="_blank">Chemical Results Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
75-07-0
Acetaldehyde

> <PUBCHEM_GENERIC_REGISTRY_NAME>
75-07-0

> <PUBCHEM_XREF_EXT_ID>
30609

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

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://ntp-apps.niehs.nih.gov/ntp_tox/index.cfm?fuseaction=ntpsearch.ntpstudiesforchemical&cas_no=75-07-0

> <PUBCHEM_CID_ASSOCIATIONS>
177  1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$