Mrv1652305271900272D          

 15 15  0  0  0  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  7  2  0  0  0  0
  9  8  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 14 10  2  0  0  0  0
 15  3  1  0  0  0  0
 15 10  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4850

> <DATABASE_NAME>
t3db

> <SMILES>
CCCOC(=O)C1=CC(O)=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H12O5/c1-2-3-15-10(14)6-4-7(11)9(13)8(12)5-6/h4-5,11-13H,2-3H2,1H3

> <INCHI_KEY>
ZTHYODDOHIVTJV-UHFFFAOYSA-N

> <FORMULA>
C10H12O5

> <MOLECULAR_WEIGHT>
212.1993

> <EXACT_MASS>
212.068473494

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_POLARIZABILITY>
21.208238302087423

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
propyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
1.84

> <JCHEM_LOGP>
1.9453571646666665

> <ALOGPS_LOGS>
-2.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.285152159093064

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.109865885936056

> <JCHEM_PKA_STRONGEST_BASIC>
-5.548890456901586

> <JCHEM_POLAR_SURFACE_AREA>
86.99

> <JCHEM_REFRACTIVITY>
53.29860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
propyl gallate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4850

> <NAME>
Propyl gallate

> <CAS>
121-79-9

> <SYNONYMS>
3,4,5-Trihydroxybenzene-1-propylcarboxylate; 3,4,5-Trihydroxybenzoic acid N-propyl ester; 3,4,5-Trihydroxybenzoic acid propyl ester; 3,4,5-Trihydroxybenzoic acid, propyl ester; Benzoic acid, 3,4,5-trihydroxy-, propyl ester; E310; FEMA 2947; Gallate, propyl; Gallic acid N-propyl ester; Gallic acid propyl ester; Gallic acid, propyl ester; N-Propyl 3,4,5-trihydroxybenzoate; N-Propyl ester of 3,4,5-trihydroxybenzoic acid; N-Propyl gallate; N-Propyl-3,4,5-Trihydroxybenzoate; N-Propyl-gallate; Nipa 49; Nipagallin p; Nipanox S 1; PG; Pro gallin p; Progallin p; Propyl 3,4,5-trihydroxybenzoate; Propyl galiate; Propyl gallate (NF); Propyl gallic acid; Propylester kyseliny gallove; Sustane PG; Tenox PG

> <TYPES>
Organic Compound; Ether; Ester; Food Toxin; Plant Toxin; Metabolite; Household Toxin; Natural Compound; Food Additive

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