Mrv0541 05061306322D          

  9  8  0  0  0  0            999 V2000
    4.8099   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  4  1  0  0  0  0
  6  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  6  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM003873

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)COC(C)CO

> <INCHI_IDENTIFIER>
InChI=1S/C6H14O3/c1-5(8)4-9-6(2)3-7/h5-8H,3-4H2,1-2H3

> <INCHI_KEY>
DUFKCOQISQKSAV-UHFFFAOYSA-N

> <FORMULA>
C6H14O3

> <MOLECULAR_WEIGHT>
134.1736

> <EXACT_MASS>
134.094294314

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
14.776347268315762

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <ALOGPS_LOGP>
-0.62

> <JCHEM_LOGP>
-0.42250453966666673

> <ALOGPS_LOGS>
0.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.078786606429766

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.460585412869186

> <JCHEM_PKA_STRONGEST_BASIC>
-2.863155783836799

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
34.4347

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(2-hydroxypropoxy)propan-1-ol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4917

> <NAME>
Polypropylene glycol (m w 1,200-3,000)

> <CAS>
25322-69-4

> <SYNONYMS>
2-(2-Hydroxypropoxy)-1-propanol; 2-(2-Hydroxypropoxy)propanol; alpha-Hydro-omega-hydroxypoly(oxy(methyl-1,2-ethanediyl)); alpha-Hydro-omega-hydroxypoly(oxypropylene); Desmophen 360C; Emkapyl; Jeffox PPG 400; Laprol 2002; Laprol 702; Lineartop e; Methyloxirane homopolymer; Napter E 8075; Niax polyol ppg 4025; Niax PPG; Niax ppg 1025; Niax ppg 3025; Niax ppg 425; Polyglycol P 400; Polyglycol P-2000; Polyglycol P-4000; Polyglycol type P1200; Polyglycol type P2000; Polyglycol type P250; Polyglycol type P3000; Polyglycol type P400; Polyglycol type P750; Polyoxypropylene glycol; Polypropylene glycol; Polypropylene glycol (m W 1,200-3,000); Poly[oxy(methyl-1,2-ethanediyl)], .alpha.-hydro-.omega.-hydroxy-; PPG?; Propane-1,2-diol, propoxylated; Voranol P 1010

> <TYPES>
Organic Compound; Ether; Food Toxin; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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