Mrv0541 02231216392D          

  5  4  0  0  0  0            999 V2000
    2.4750   -1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -0.7145    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
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D4182

> <DATABASE_NAME>
t3db

> <SMILES>
O=CCC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2

> <INCHI_KEY>
WSMYVTOQOOLQHP-UHFFFAOYSA-N

> <FORMULA>
C3H4O2

> <MOLECULAR_WEIGHT>
72.0627

> <EXACT_MASS>
72.021129372

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
6.419189938704783

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
propanedial

> <ALOGPS_LOGP>
0.10

> <JCHEM_LOGP>
-0.6483497730000001

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.681544640809551

> <JCHEM_PKA_STRONGEST_BASIC>
-6.809543765546642

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
17.137

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.41e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
malonaldehyde

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D4182

> <NAME>
Malondialdehyde

> <CAS>
542-78-9

> <SYNONYMS>
1,3-Propanedial; 1,3-Propanedialdehyde; 1,3-Propanedione; Malonaldehyde; Malonic aldehyde; Malonic dialdehyde; Malonodialdehyde; Malonyldialdehyde; MDD; Propanedial

> <TYPES>
Organic Compound; Disinfectant; Pollutant; Food Toxin; Metabolite; Uremic Toxin; Natural Compound

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