Mrv1718008191817102D          

 10  9  0  0  0  0            999 V2000
    0.7145    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6187    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
   -2.1434    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    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
    1.4289   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  0  0  0  0
  9  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  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
  9 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14589

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C8H18O2/c1-2-3-4-5-6-8(10)7-9/h8-10H,2-7H2,1H3

> <INCHI_KEY>
AEIJTFQOBWATKX-UHFFFAOYSA-N

> <FORMULA>
C8H18O2

> <MOLECULAR_WEIGHT>
146.23

> <EXACT_MASS>
146.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
18.09194856474223

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
octane-1,2-diol

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.508692999

> <ALOGPS_LOGS>
-0.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.798597154023469

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269167600992148

> <JCHEM_PKA_STRONGEST_BASIC>
-2.935664900211666

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
41.9004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-octanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14589

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Caprylyl glycol

> <SYNONYMS>
1,2-Dihydroxyoctane; 1,2-Octanediol; 1,2-Octylene glycol; Octane-1,2-diol

> <PRODUCTS>
YOUNGCELLOGY AIOS LV Serum

$$$$