Mrv1652305261923522D          

  6  5  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
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -1.4289    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
    1.2375   -2.1434    0.0000 O   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
  3  2  1  0  0  0  0
  4  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4762

> <DATABASE_NAME>
t3db

> <SMILES>
CC(O)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3

> <INCHI_KEY>
PUPZLCDOIYMWBV-UHFFFAOYSA-N

> <FORMULA>
C4H10O2

> <MOLECULAR_WEIGHT>
90.121

> <EXACT_MASS>
90.068079564

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
9.963175537338191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-1,3-diol

> <ALOGPS_LOGP>
-0.59

> <JCHEM_LOGP>
-0.7321443170000002

> <ALOGPS_LOGS>
0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.16810027525158

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.413883421143819

> <JCHEM_PKA_STRONGEST_BASIC>
-2.4089176560901633

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
23.837799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.42e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,3-butanediol

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4762

> <NAME>
1,3-Butanediol

> <CAS>
107-88-0

> <SYNONYMS>
(+/-)-1,3-Butanediol; (.+/-.)-1,3-Butanediol; (R)-(-)-Butane-1,3-diol; (R)-1,3-Butanediol; (RS)-1,3-Butandiol; (S)-(+)-1,3-Butanediol; (S)-(+)-Butane-1,3-diol; (S)-1,3-Butanediol; 1,3 Butylene glycol; 1,3-Butandiol; 1,3-Butanodiol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; b-Butylene glycol; BD; beta-Butylene glycol; Butane-1,3-diol; Butylene glycol; DL-1,3-butanediol; Methyltrimethylene glycol

> <TYPES>
Organic Compound; Solvent; Food Toxin; Flavouring Agent; Plant Toxin; Metabolite; Household Toxin; Industrial/Workplace Toxin; Natural Compound

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