Mrv1718006211813072D          

  6  5  0  0  0  0            999 V2000
   -0.3573    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3573   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14110

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.963175537338191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butanediol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14110

> <DRUG_GROUPS>
approved; experimental

> <GENERIC_NAME>
Butylene glycol

> <SYNONYMS>
(RS)-1,3-Butandiol; 1,3 Butylene glycol; 1,3-Butandiol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-Butylenglykol; BD; beta-Butylene glycol; Butane-1,3-diol; Methyltrimethylene glycol

> <PRODUCTS>
3ce Super Slim Pen Eye Liner Black; 3ce Super Slim Pen Eye Liner Brown; 3ce Super Slim Pen Eye Liner Burgundy Brown; 3ce Super Slim Pen Eye Liner Light Brown; Blooming Shield Blossom Mist; Buddate Inonotus Obliquus Water Brilliance Mask; Buddate Reges Intensive Treatment; Chinese medicine patch; Cream; DR.G A-CLEAR SPOT Repairing SERUM; Dark spot corrector; Disinfectant Wet Wipes; Dr.G Actifirm Real Lifting Neck; Dr.G Actifirm Real Lifting Toner; Dr.g A-clear Balancing Toner; Dr.g Lock and More Nourishing Mask; Dr.g Lock and More Sensi Calming Mask; ELUOTONG Herbal Moxibustion Paster; Focused Corrective; Human Body Lubricant R170009; HydroGold 9; Im real SEAWEED AQUA MOISTURE; Kinkly Personal Lubricant; LingLongJiuHuo Linglong Moxibustion; LingLongJiuHuo Linglong Moxibustion Wormwood Moxibustion Patch; Medi SM 24K Gold Hydrogel Peptide Mask Pack; Miaojun Heat Paster; Miaojun Medical Cold Paster; Natural Oriental Herb Care; PLAY and JOY Cologne Maca Extra Hot Lubricant PJ-LBS201-35EU; QIZHOUGUAI Chinese medicine patch; ShiZhenTaiYiTang Moxibustion Patch; SiYi Human Body Lubricant; Skin Renewal; Solid; Water-based Personal Lubricant, ACVIOO 001; Water-based Personal Lubricant, AMBOLOVE 001; acmeros Lubricant X0026F3541; acmeros Personal Lubricant

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