Mrv1652305271900132D          

  6  6  0  0  0  0            999 V2000
    0.5678    1.9393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    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  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D2562

> <DATABASE_NAME>
t3db

> <SMILES>
O=C1CCCO1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2

> <INCHI_KEY>
YEJRWHAVMIAJKC-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.23114899325824

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
oxolan-2-one

> <ALOGPS_LOGP>
-0.11

> <JCHEM_LOGP>
0.14955130566666652

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.033665932739647

> <JCHEM_POLAR_SURFACE_AREA>
26.3

> <JCHEM_REFRACTIVITY>
20.3081

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
butyrolactone

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D2562

> <NAME>
Gamma-Butyrolactone

> <CAS>
96-48-0

> <SYNONYMS>
1,4-Butanolide; 1,4-Lactone; 1-Oxacyclopentan-2-one; 2,3,4,5-Tetrahydro-2-furanone; 2-Oxolanone; 2-Oxotetrahydrofuran; 4,5-Dihydro-2(3H)-furanone; 4-Butanolide; 4-Deoxytetronate; 4-Deoxytetronic acid; 4-Hydroxy-Butanoate; 4-Hydroxy-Butanoic acid; 4-Hydroxy-Butanoic acid g-lactone; 4-Hydroxybutanoate; 4-Hydroxybutanoic acid; 4-Hydroxybutanoic acid lactone; 4-Hydroxybutyric acid lactone; Butyric acid lactone; Butyrolactone; Dihydro-2(3H)-furanone; dihydrofuran-2(3h)-one; g-Butalactone; g-Butyrolactone; g-Butyryllactone; g-Hydroxybutyric acid lactone; gamma-Butalactone; gamma-Butyrolactone; gamma-Butyryllactone; gamma-Hydroxybutyric acid lactone; GBL; Paint Clean G; Tetrahydro-2-furanone; γ-Butyrolactone

> <TYPES>
Organic Compound; Solvent; Indicator and Reagent; Ether; Ester; Food Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound

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