1032
  -OEChem-02210611472D

 11 10  0     0  0  0  0  0  0999 V2000
    3.4030    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.7500    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   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.2249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6719   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
1032

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAgACAIAgAACAACQAAAIAAAACAAAAAAAAQAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
propionic acid

> <PUBCHEM_IUPAC_CAS_NAME>
propionic acid

> <PUBCHEM_IUPAC_NAME>
propanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
propionic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)/f/h4H

> <PUBCHEM_CACTVS_XLOGP>
0.32

> <PUBCHEM_OPENEYE_MF>
C3H6O2

> <PUBCHEM_OPENEYE_MW>
74.0785

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
149548

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000079094

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-02-00-00695 (Beilstein Handbook Reference)
557-28-8
79-09-4
AI3-04167
Acide propionique [French]
BRN 0506071
C3 acid
CCRIS 6096
Carboxyethane
Caswell No. 707
EINECS 201-176-3
EPA Pesticide Chemical Code 077702
Ethanecarboxylic acid
Ethylformic acid
FEMA No. 2924
FEMA Number 2924
HSDB 1192
Kyselina propionova [Czech]
Luprosil
Metacetonic acid
Methyl acetic acid
Methylacetic acid
Monoprop
PROPIONIC ACID
Propanoic acid
Propionic acid (natural)
Propionic acid [UN1848]  [Corrosive]
Propionic acid grain preserver
Propionoic acid
Prozoin
Pseudoacetic acid
Sentry grain preserver
Tenox P grain preservative
UN1848

> <PUBCHEM_GENERIC_REGISTRY_NAME>
557-28-8
79-09-4

> <PUBCHEM_XREF_EXT_ID>
000079094

> <PUBCHEM_EXT_DATASOURCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/

> <PUBCHEM_EXT_SUBSTANCE_URL>
http://chem.sis.nlm.nih.gov/chemidplus/direct.jsp?result=advanced&regno=000079094

> <PUBCHEM_CID_ASSOCIATIONS>
1032  1

$$$$