Mrv0541 05031423452D          

  9  8  0  0  0  0            999 V2000
    1.7605    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4750    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7618    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9039    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    1.8414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4763    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  3  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  1  0  0  0  0
  8  2  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009361

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOCCOCCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-2-8-5-6-9-4-3-7/h7H,2-6H2,1H3

> <INCHI_KEY>
XXJWXESWEXIICW-UHFFFAOYSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.1736

> <EXACT_MASS>
134.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
15.461203186822134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-ethoxyethoxy)ethan-1-ol

> <ALOGPS_LOGP>
-0.16

> <JCHEM_LOGP>
-0.25572013066666666

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.12115552323781

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7458065741357798

> <JCHEM_POLAR_SURFACE_AREA>
38.69

> <JCHEM_REFRACTIVITY>
35.0969

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-ethoxyethoxy)ethanol

> <JCHEM_VEBER_RULE>
1

> <NAME>
Diethylene glycol monoethyl ether

> <CAS>
111-90-0

> <SYNONYMS>
2-(2-ethoxyethoxy)ethan-1-ol; 2-(2-ethoxyethoxy)ethanol; 2-(2-Ethoxyethoxy)ethanol; Ethanol, 2-(2-ethoxyethoxy)-; Ethoxydiglycol

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