Mrv1909 02102017292D          

 11 10  0  0  0  0            999 V2000
   -2.1433   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  1  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08357

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOCCOCCOCC

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O3/c1-3-9-5-7-11-8-6-10-4-2/h3-8H2,1-2H3

> <INCHI_KEY>
RRQYJINTUHWNHW-UHFFFAOYSA-N

> <FORMULA>
C8H18O3

> <MOLECULAR_WEIGHT>
162.2267

> <EXACT_MASS>
162.125594442

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.0459321111089244e-11

> <JCHEM_AVERAGE_POLARIZABILITY>
19.7523756908057

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-ethoxy-2-(2-ethoxyethoxy)ethane

> <ALOGPS_LOGP>
0.64

> <JCHEM_LOGP>
0.7442143276666656

> <ALOGPS_LOGS>
-1.15

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6655899417365436

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
44.596700000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.14e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-hydroxyminocycline

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB08357

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Diethylene glycol diethyl ether

> <SYNONYMS>
1-ethoxy-2-(2-ethoxyethoxy)ethane; 1-Ethoxy-2-(beta-ethoxyethoxy)ethane; Diethyl carbitol; Diethyldiethylene glycol; Diethylene glycol diethyl ether; Ethyl diglyme

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