176
  -OEChem-02210610022D

  8  7  0     0  0  0  0  0  0999 V2000
    2.8660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.7500    0.0000 O   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
    4.2690    0.4400    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  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_ID_TYPE>
1

> <PUBCHEM_COMPOUND_CID>
176

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcQAwQIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAAAAAIAACAAAAACAIAgAACAACQAAAIAAAACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
acetic acid

> <PUBCHEM_IUPAC_NAME>
acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
acetic acid

> <PUBCHEM_NIST_INCHI>
InChI=1/C2H4O2/c1-2(3)4/h1H3,(H,3,4)/f/h3H

> <PUBCHEM_CACTVS_XLOGP>
-0.097

> <PUBCHEM_OPENEYE_MF>
C2H4O2

> <PUBCHEM_OPENEYE_MW>
60.052

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
149048

> <PUBCHEM_SUBSTANCE_VERSION>
2

> <PUBCHEM_EXT_DATASOURCE_NAME>
ChemIDplus

> <PUBCHEM_EXT_DATASOURCE_REGID>
000064197

> <PUBCHEM_SUBSTANCE_SYNONYM>
4-02-00-00094 (Beilstein Handbook Reference)
64-19-7
77671-22-8
ACETIC ACID
AI3-02394
Acetasol
Acetic acid (natural)
Acetic acid [JAN]
Acetic acid solution, not less than 50% but more than 80% acid, by mass [UN2790] [Corrosive]
Acetic acid solution, with more than 10% and less than 50% acid, by mass [UN2790] [Corrosive]
Acetic acid, glacial
Acetic acid, glacial or acetic acid solution, >80% acid, by mass [UN2789]  [Corrosive]
Acetic acid, of a concentration of more than 10 per cent, by weight, of acetic acid
Acetic acid, water solutions
Aci-Jel
Acide acetique [French]
Acido acetico [Italian]
Azijnzuur [Dutch]
BRN 0506007
CCRIS 5952
Caswell No. 003
EINECS 200-580-7
EPA Pesticide Chemical Code 044001
Essigsaeure [German]
Ethanoic acid
Ethylic acid
FEMA No. 2006
FEMA Number 2006
Glacial acetic acid
HSDB 40
Kyselina octova [Czech]
Methanecarboxylic acid
NSC 132953
Octowy kwas [Polish]
Otic Domeboro
Otic Tridesilon
Pyroligneous acid
UN2789
UN2790
Vinegar acid

> <PUBCHEM_GENERIC_REGISTRY_NAME>
64-19-7
77671-22-8

> <PUBCHEM_XREF_EXT_ID>
000064197

> <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=000064197

> <PUBCHEM_CID_ASSOCIATIONS>
176  1

$$$$