Mrv1652305261923522D          

  4  3  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -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 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  2  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D0156

> <DATABASE_NAME>
t3db

> <SMILES>
C=CC=C

> <INCHI_IDENTIFIER>
InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2

> <INCHI_KEY>
KAKZBPTYRLMSJV-UHFFFAOYSA-N

> <FORMULA>
C4H6

> <MOLECULAR_WEIGHT>
54.0904

> <EXACT_MASS>
54.046950192

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
6.6958421237309125

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
buta-1,3-diene

> <ALOGPS_LOGP>
1.94

> <JCHEM_LOGP>
1.6340245899999997

> <ALOGPS_LOGS>
-1.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
20.2944

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butadiene

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D0156

> <NAME>
1,3-Butadiene

> <CAS>
106-99-0

> <SYNONYMS>
1,3-Butadien; alpha,gamma-Butadiene; alpha,«gamma»-Butadiene; Biethylene; Bivinyl; Buta-1,3-dieen; Buta-1,3-dien; Buta-1,3-diene; Butadieen; Butadien; Butadiene; CH22CH1CH2CH2; CH2=CHCH=CH2; Divinyl; Erythrene; Pyrrolylene; Vinylethylene

> <TYPES>
Organic Compound; Industrial Precursor/Intermediate; Pollutant; Metabolite; Lachrymator; Cigarette Toxin; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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