Mrv1652309042000162D          

  3  2  0  0  0  0            999 V2000
    0.0000    0.2771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7138   -0.1366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7138   -0.1366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D3471

> <DATABASE_NAME>
t3db

> <SMILES>
CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H4O/c1-2-3/h2H,1H3

> <INCHI_KEY>
IKHGUXGNUITLKF-UHFFFAOYSA-N

> <FORMULA>
C2H4O

> <MOLECULAR_WEIGHT>
44.0526

> <EXACT_MASS>
44.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
4.482618641060988

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
acetaldehyde

> <ALOGPS_LOGP>
-0.01

> <JCHEM_LOGP>
-0.38196196666666665

> <ALOGPS_LOGS>
0.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.73469113332386

> <JCHEM_PKA_STRONGEST_BASIC>
-6.868085879188193

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
11.718300000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3471

> <NAME>
Acetaldehyde

> <CAS>
75-07-0

> <SYNONYMS>
Acetic aldehyde; Aldehyde; Ethanal; Ethyl aldehyde

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Aldehyde; Pollutant; Food Toxin; Plant Toxin; Metabolite; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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