Mrv0541 02231216512D          

  6  6  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    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
  1  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0210

> <DATABASE_NAME>
t3db

> <SMILES>
C1COCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2

> <INCHI_KEY>
RYHBNJHYFVUHQT-UHFFFAOYSA-N

> <FORMULA>
C4H8O2

> <MOLECULAR_WEIGHT>
88.1051

> <EXACT_MASS>
88.0524295

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
8.97302947930751

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,4-dioxane

> <ALOGPS_LOGP>
-0.23

> <JCHEM_LOGP>
-0.09395101666666672

> <ALOGPS_LOGS>
0.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.853762716619993

> <JCHEM_POLAR_SURFACE_AREA>
18.46

> <JCHEM_REFRACTIVITY>
22.087

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.83e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dioxane

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0210

> <NAME>
1,4-Dioxane

> <CAS>
123-91-1

> <SYNONYMS>
1, 4-Diethylene dioxide; 1,4 Dioxane; 1,4-DIethylene dioxide; 1,4-Diethylenedioxide; 1,4-Diethyleneoxide; 1,4-Dioxacyclohexane; 1,4-Dioxan; Di(ethylene oxide); Diethylene dioxide; Diethylene ether; Diethylene oxide; Dioxan; Dioxan-1,4; Dioxane; Dioxane-1,4; Dioxyethylene ether; Glycol ethylene ether; P-dioxane; Para-dioxane; Tetrahydro-1,4-dioxin; Tetrahydro-p-dioxin; Tetrahydro-para-dioxin

> <TYPES>
Organic Compound; Solvent; Ether; Pollutant; Cosmetic Toxin; Lachrymator; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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