Mrv1718007201812072D          

 14 13  0  0  0  0            999 V2000
    0.2040   -1.0720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4415   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0290    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2040    0.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2040    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2665    1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415    0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4415   -1.0720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -1.7837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  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
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14557

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(CC)COCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C11H24O3/c1-3-5-6-10(4-2)8-14-9-11(13)7-12/h10-13H,3-9H2,1-2H3

> <INCHI_KEY>
NCZPCONIKBICGS-UHFFFAOYSA-N

> <FORMULA>
C11H24O3

> <MOLECULAR_WEIGHT>
204.31

> <EXACT_MASS>
204.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
25.09500052047827

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(2-ethylhexyl)oxy]propane-1,2-diol

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
1.8266903170000002

> <ALOGPS_LOGS>
-1.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.565282078933915

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.641513993278995

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9681926924527513

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
57.415499999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethylhexylglycerin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14557

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ethylhexylglycerin

> <SYNONYMS>
3-(2-Ethylhexyloxy)propane-1,2-diol; Octoxyglycerin

> <PRODUCTS>
AnubisMed; Cluederm Aqua Solution Cleansys; Disinfectant Cleaning Wipes; Disinfecting Wipes; Essence; Lady Goong

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