7797
  -OEChem-12090815052D

 29 28  0     0  0  0  0  0  0999 V2000
    3.7321    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2500    0.0000 C   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
    8.9282    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    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
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 10  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  9  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
7797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
99.7

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAACACggAICCAAABAAIAACQCAAAAAAAAAAAAAEAAAAAABIAAAACAAAEAAAAAAGIyCCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl heptanoate

> <PUBCHEM_IUPAC_CAS_NAME>
heptanoic acid ethyl ester

> <PUBCHEM_IUPAC_NAME>
ethyl heptanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl heptanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
enanthic acid ethyl ester

> <PUBCHEM_NIST_INCHI>
InChI=1/C9H18O2/c1-3-5-6-7-8-9(10)11-4-2/h3-8H2,1-2H3

> <PUBCHEM_CACTVS_XLOGP>
3.2

> <PUBCHEM_EXACT_MASS>
158.13068

> <PUBCHEM_MOLECULAR_FORMULA>
C9H18O2

> <PUBCHEM_MOLECULAR_WEIGHT>
158.23802

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(=O)OCC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(=O)OCC

> <PUBCHEM_CACTVS_TPSA>
26.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
158.13068

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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_SUBSTANCE_ID>
49693742

> <PUBCHEM_SUBSTANCE_VERSION>
1

> <PUBCHEM_EXT_DATASOURCE_NAME>
EPA DSSTox

> <PUBCHEM_EXT_DATASOURCE_REGID>
45869

> <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=106-30-9"target="_blank">Chemical Results Webpage</a>

> <PUBCHEM_SUBSTANCE_SYNONYM>
106-30-9
Ethyl Heptanoate

> <PUBCHEM_GENERIC_REGISTRY_NAME>
106-30-9

> <PUBCHEM_XREF_EXT_ID>
45869

> <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=106-30-9

> <PUBCHEM_CID_ASSOCIATIONS>
7797  1

$$$$