Mrv1652308132018532D          

  4  3  0  0  0  0            999 V2000
    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
  2  1  2  0  0  0  0
  3  2  1  0  0  0  0
  4  3  2  0  0  0  0
M  END
> <DATABASE_ID>
T3D0037

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2

> <INCHI_KEY>
HGINCPLSRVDWNT-UHFFFAOYSA-N

> <FORMULA>
C3H4O

> <MOLECULAR_WEIGHT>
56.0633

> <EXACT_MASS>
56.02621475

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
5.579617832379615

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
prop-2-enal

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.37433104033333325

> <ALOGPS_LOGS>
0.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.306968103107292

> <JCHEM_POLAR_SURFACE_AREA>
17.07

> <JCHEM_REFRACTIVITY>
16.366

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acrolein

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0037

> <NAME>
Acrolein

> <CAS>
107-02-8

> <SYNONYMS>
2-Propen-1-one; 2-Propenal; 2-Propenaldehyde; Acquinite; Acraldehyde; Acrylaldehyde; Acrylic Aldehyde; Aldehyde, acrylic; Allyl aldehyde; Aqualin; Aqualine; Biocide; CH2=CHCHO; Crolean; Ethylene aldehyde; Magnacide; Magnacide H; Papite; Prop-2-En-1-al; Prop-2-enal; Propenal; Propenaldehyde; Propylene aldehyde; Slimicide; trans-Acrolein Formylethylene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Pesticide; Aldehyde; Pollutant; Food Toxin; Metabolite; Lachrymator; Industrial/Workplace Toxin; Synthetic Compound

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