Mrv0541 09171416092D          

  9  8  0  0  0  0            999 V2000
   -3.0789   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3644   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2210   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  7  6  2  0  0  0  0
  8  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003903

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCCOC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O3/c1-3-8-4-5-9-6(2)7/h3-5H2,1-2H3

> <INCHI_KEY>
SVONRAPFKPVNKG-UHFFFAOYSA-N

> <FORMULA>
C6H12O3

> <MOLECULAR_WEIGHT>
132.1577

> <EXACT_MASS>
132.07864425

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.393942210346767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-ethoxyethyl acetate

> <ALOGPS_LOGP>
0.72

> <JCHEM_LOGP>
0.23238078799999978

> <ALOGPS_LOGS>
-0.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.136346113815789

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
33.2049

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.13e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethoxyethylacetate

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4947

> <NAME>
2-Ethoxyethyl acetate

> <CAS>
111-15-9

> <SYNONYMS>
2-Ethoxyethanol acetate; ethylene glycol monoethyl ether acetate; Ethylene glycol monoethyl ether acetate

> <TYPES>
Organic Compound; Ether; Ester; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Human Neurotoxin

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