Mrv1718006211812552D          

  8  7  0  0  0  0            999 V2000
   -2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.6187    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   -0.6187    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
    0.7144    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 O   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14108

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O2/c1-2-3-4-6(8)5-7/h6-8H,2-5H2,1H3

> <INCHI_KEY>
FHKSXSQHXQEMOK-UHFFFAOYSA-N

> <FORMULA>
C6H14O2

> <MOLECULAR_WEIGHT>
118.176

> <EXACT_MASS>
118.099379691

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_POLARIZABILITY>
14.019554070220238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
hexane-1,2-diol

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.619555669

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.798602562015496

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.269176231202316

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9356648133326635

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
32.6984

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.78e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-hexanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14108

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1,2-Hexanediol

> <SYNONYMS>
1,2-Dihydroxyhexane; 5,6-Dihydroxyhexane; DL-1,2-Hexanediol; DL-Hexane-1,2-diol

> <PRODUCTS>
Dr.G AQUASIS WATER VITAL SLEEPING MASK; Varecell Intensive Liposome Serum

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