Mrv1652309032023522D          

  3  2  0  0  0  0            999 V2000
    2.0930   -0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8075    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5219   -0.2063    0.0000 C   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
M  END
> <DATABASE_ID>
T3D0770

> <DATABASE_NAME>
t3db

> <SMILES>
CCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

> <INCHI_KEY>
LFQSCWFLJHTTHZ-UHFFFAOYSA-N

> <FORMULA>
C2H6O

> <MOLECULAR_WEIGHT>
46.0684

> <EXACT_MASS>
46.041864814

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
5.303762677439426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethanol

> <ALOGPS_LOGP>
-0.40

> <JCHEM_LOGP>
-0.1617691140000001

> <ALOGPS_LOGS>
1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.47061524791562

> <JCHEM_PKA_STRONGEST_BASIC>
-2.155552890561707

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
13.0099

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl alcohol

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0770

> <NAME>
Ethanol

> <CAS>
64-17-5

> <SYNONYMS>
1-Hydroxyethane; Absolute alcohol; Absolute ethanol; Absolute ethyl alcohol; Aethanol; Aethylalkohol; Alcare Hand Degermer; Alcohol; Algrain; Alkohol; Alkoholu etylowego; Anhydrol; Anhydrous alcohol; C2H5OH; Cologne spirit; Cologne spirits; Dehydrated alcohol; Dehydrated ethanol; Denatured alcohol; Denatured ethanol; Diluted Alcohol; Distilled spirits; Etanol; Ethanol 200 proof; Ethanol solution; Ethicap; Ethyl alc; Ethyl alcohol; Ethyl alcohol anhydrous; Ethyl hydrate; Ethyl hydroxide; EtOH; Fermentation alcohol; Grain alcohol; Hinetoless; Hydroxyethane; Infinity Pure; Jaysol; Jaysol S; Lux; Methylcarbinol; Molasses alcohol; Potato alcohol; Punctilious ethyl alcohol; Pyro; Silent spirit; Spirit; Spirits of wine; Spiritus vini; Spirt; Synasol; Tecsol; Tecsol C; Thanol; Undenatured Ethanol; [CH2Me(OH)]; [OEtH]

> <TYPES>
Organic Compound; Solvent; Disinfectant; Drug; Anti-Infective Agent, Local; Central Nervous System Depressant; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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