Mrv1652303262019492D          

  5  4  0  0  1  0            999 V2000
    0.8931    0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786    0.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1786   -0.7218    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5358    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2503    0.1031    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003735

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3

> <INCHI_KEY>
DNIAPMSPPWPWGF-UHFFFAOYSA-N

> <FORMULA>
C3H8O2

> <MOLECULAR_WEIGHT>
76.0944

> <EXACT_MASS>
76.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
8.010010240094317

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propane-1,2-diol

> <ALOGPS_LOGP>
-1.10

> <JCHEM_LOGP>
-0.7921040560000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.996044021064442

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.470762978766011

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8584492517004216

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
18.9724

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.52e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2-propanediol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4778

> <NAME>
Propylene glycol

> <CAS>
57-55-6

> <SYNONYMS>
(RS)-1,2-Propanediol; 1,2-(RS)-Propanediol; 1,2-Dihydroxypropane; 1,2-Propanediol; 1,2-Propylene glycol; 1,2-Propylenglykol; 1-Substituted propane, 3-(triethoxysilyl)-, reaction products with polyethylene glycol mono-(branched tridecyl) ether (generic); 2,3-Propanediol; 2-Hydroxypropanol; a-Propylene glycol; Alcohols, C12-15, ethers with polyethylene glycol monobenzyl ether; Alcohols, C12-18, ethers with polyethylene glycol mono-Bu ether; Alcohols, C9-16, ethers with polyethylene glycol mono-Me ether; Aliphatic alcohol; alpha-Propylene glycol; Amidoamine modified polyethylene glycol (generic); Benzene, 1,3-bis(1-isocyanato-1-methylethyl)-, homopolymer, polyethylene glycol mono-Me ether-blocked; Butanedioic acid, (tetrapropenyl)-, monoester with 1,2-propanediol; Chilisa FE; Cyclohexane, 1,1'-methylenebis[4-isocyanato-, homopolymer, polyethylene glycol mono-Me ether-blocked; DL-1,2-Propanediol; Dl-Propylene glycol; Dowfrost; Ethanol, 2,2',2''-nitrilotris-, compds. with polyethylene glycol mono-C12-15-alkyl ethers phosphates; Fatty acids, coco, diesters with polyethylene glycol; Fatty acids, coco, sesquiesters with polyethylene glycol; Fatty acids, soya, esters with propylene glycol; Fatty acids, tall-oil, diesters with polyethylene glycol; Fatty acids, tall-oil, diesters with polypropylene glycol; Fatty acids, tall-oil, esters with neopentyl glycol; Fatty acids, tall-oil, sesquiesters with diethylene glycol; Fatty acids, tall-oil, sesquiesters with polyethylene glycol; Fatty acids, tallow, sesquiesters with polyethylene glycol; Fatty acids, vegetable-oil, esters with neopentyl glycol; Glycol; Glycol Ethers; Ilexan P; Inhibited 1,2-propylene glycol; Isopropylene glycol; L-MENTHYL 1,2-PROPYLENE GLYCOL CARBONATE; MDI modified polyalkylene glycol adipate polyester; Methyl glycol; Methylethyl glycol; Methylethylene glycol; Modified triethylene glycol dithiol (generic); Monopropylene glycol; POLYETHYLENE GLYCOL (400) DIOLEATE; Polyethyleneamine crosslinked with substituted polyethylene glycol (generic); Polyphosphoric acids, esters with ethylene glycol; Polypropylene; Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-[(chlorocarbonyl)oxy]-, ether with 2,2-bis(hydroxymethyl)-1,3-propanediol (4:1); Prolugen; Propane-1,2-diol; propane-1,2-diol; Propanediol; Propylene glycol phenyl ether (mixed isomer product); Propylene glycol usp; PROPYLENEGLYCOL DIBUTYRATE; PROPYLENEGLYCOL DIHEXANOATE; PROPYLENEGLYCOL MONOBUTYRATE; Propylenglycol; Sentry Propylene Glycol; Sirlene; Solar Winter Ban; Solargard P; Soybean oil, ester with propylene glycol; Tall oil, esters with ethylene glycol; Trimethyl glycol; Ucar 35

> <TYPES>
Organic Compound; Solvent; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

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