Mrv1652309032023532D          

  6  5  0  0  0  0            999 V2000
 9998.3738 9998.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.0880 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.8056 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.6591 9998.9835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9996.9445 9998.5712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.3738 9997.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4360

> <DATABASE_NAME>
t3db

> <SMILES>
OCC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2

> <INCHI_KEY>
PEDCQBHIVMGVHV-UHFFFAOYSA-N

> <FORMULA>
C3H8O3

> <MOLECULAR_WEIGHT>
92.0938

> <EXACT_MASS>
92.047344122

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.934349980067854

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2,3-triol

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.8390140226666665

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.167747933654137

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.605499310321004

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9679773519640786

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
20.516099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glycerol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4360

> <NAME>
Glycerol

> <CAS>
56-81-5

> <SYNONYMS>
1,2,3-Trihydroxypropane; Bulbold; Cristal; E 422; Emery 916; Glyceol Opthalgan; Glycerin; Glycerine; Glyceritol; Glycyl alcohol; Glyrol; Glysanin; IFP; Incorporation factor; Mackstat H 66; Osmoglyn; Pricerine 9091; Propanetriol; RG-S; Trihydroxypropane; Tryhydroxypropane

> <TYPES>
Organic Compound; Food Toxin; Metabolite; Household Toxin; Animal Toxin; Natural Compound

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