Mrv1652305271900312D          

 19 18  0  0  0  0            999 V2000
    0.8250    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3184    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6039    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    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
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12  8  1  0  0  0  0
 12 11  1  0  0  0  0
 13  9  2  0  0  0  0
 14 10  2  0  0  0  0
 15 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  4  1  0  0  0  0
 17  9  1  0  0  0  0
 18  5  1  0  0  0  0
 18 10  1  0  0  0  0
 19  6  1  0  0  0  0
 19 11  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4833

> <DATABASE_NAME>
t3db

> <SMILES>
CCOC(=O)CC(O)(CC(=O)OCC)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H20O7/c1-4-17-9(13)7-12(16,11(15)19-6-3)8-10(14)18-5-2/h16H,4-8H2,1-3H3

> <INCHI_KEY>
DOOTYTYQINUNNV-UHFFFAOYSA-N

> <FORMULA>
C12H20O7

> <MOLECULAR_WEIGHT>
276.283

> <EXACT_MASS>
276.120902994

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.830255089552697

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-triethyl 2-hydroxypropane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
0.18541857999999972

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.68953824530732

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.818970937517243

> <JCHEM_PKA_STRONGEST_BASIC>
-4.190181588347824

> <JCHEM_POLAR_SURFACE_AREA>
99.13000000000001

> <JCHEM_REFRACTIVITY>
64.177

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.07e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethyl citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4833

> <NAME>
Triethyl citrate

> <CAS>
77-93-0

> <SYNONYMS>
1,2,3-Propanetricarboxylic acid, 2-hydroxy-, triethyl ester; 2-Hydroxy-1,2,3-propanetricarboxylic acid, triethyl ester; Citric acid, triethyl ester; Citroflex 2; Crodamol TC; E1505; Ethyl citrate; Ethyl citrate, citric acid triethyl ester; Eudraflex; FEMA 3083; Hydagen c.a.t; Hydragen cat; TEC; Triaethylcitrat; Triethyl 2-hydroxy-1,2,3-propanetricarboxylate; Triethyl citrate (NF); Triethyl citric acid; Triethylester kyseliny citronove; Uniflex tec; Uniplex 80

> <TYPES>
Organic Compound; Solvent; Ether; Ester; Food Toxin; Flavouring Agent; Plastic; Metabolite; Household Toxin; Industrial/Workplace Toxin; Synthetic Compound; Food Additive

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