Mrv1572004221603392D          

 10  9  0  0  0  0            999 V2000
    3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  1  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  5  2  0  0  0  0
  8  6  2  0  0  0  0
  9  3  1  0  0  0  0
  9  5  1  0  0  0  0
 10  4  1  0  0  0  0
 10  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009349

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H10O4/c1-5(7)9-3-4-10-6(2)8/h3-4H2,1-2H3

> <INCHI_KEY>
JTXMVXSTHSMVQF-UHFFFAOYSA-N

> <FORMULA>
C6H10O4

> <MOLECULAR_WEIGHT>
146.142

> <EXACT_MASS>
146.057908802

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
14.395091028437214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(acetyloxy)ethyl acetate

> <ALOGPS_LOGP>
0.33

> <JCHEM_LOGP>
-0.32642826000000025

> <ALOGPS_LOGS>
-0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.697872515125866

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
32.8566

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylene glycol diacetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethylene glycol diacetate

> <CAS>
111-55-7

> <SYNONYMS>
1,2-Ethanediol diacetate; 2-(acetyloxy)ethyl acetate; ethylene di(acetate)

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