Mrv1652305271900012D          

 28 27  0  0  0  0            999 V2000
    9.8112    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0967    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4599   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3822    1.5395    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
    6.0474   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5243    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2388    0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    1.9520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8898   -0.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  8  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  4  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 14  1  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21 16  2  0  0  0  0
 22 17  2  0  0  0  0
 23 18  2  0  0  0  0
 24 19  2  0  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 26 12  1  0  0  0  0
 26 18  1  0  0  0  0
 27 13  1  0  0  0  0
 27 19  1  0  0  0  0
 28 16  1  0  0  0  0
 28 20  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4871

> <DATABASE_NAME>
t3db

> <SMILES>
CCCCOC(=O)CC(CC(=O)OCCCC)(OC(C)=O)C(=O)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C20H34O8/c1-5-8-11-25-17(22)14-20(28-16(4)21,19(24)27-13-10-7-3)15-18(23)26-12-9-6-2/h5-15H2,1-4H3

> <INCHI_KEY>
QZCLKYGREBVARF-UHFFFAOYSA-N

> <FORMULA>
C20H34O8

> <MOLECULAR_WEIGHT>
402.4792

> <EXACT_MASS>
402.225368064

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13041152510567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2,3-tributyl 2-(acetyloxy)propane-1,2,3-tricarboxylate

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.5278171703333325

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.571785034638307

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.18412488026688

> <JCHEM_PKA_STRONGEST_BASIC>
-6.528312743713625

> <JCHEM_POLAR_SURFACE_AREA>
105.20000000000002

> <JCHEM_REFRACTIVITY>
100.70349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetyl tributyl citrate

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4871

> <NAME>
Acetyl tributyl citrate

> <CAS>
77-90-7

> <SYNONYMS>
1,2,3-Propanetricarboxylic acid, 2-acetoxy-, tributyl ester; 2-Acetoxy-1,2, 3-propanetricarboxylic acid tributyl ester; 2-Acetoxy-1,2,3-propanetricarboxylic acid tributyl ester; 2-Acetyltributylcitrate; Acetyl butyl citrate; Acetyl tri-N-butyl citrate; Acetyl tributyl citric acid; Acetylcitric acid, tributyl ester; Acetyltributyl citrate; ATBC; Blo-trol; Citric acid, tributyl ester, acetate; Citric acid, tributyl ester, acetate (8CI); Citroflex a; Citroflex A 4; Estaflex; FEMA 3080; O-Acetylcitric acid tributyl ester; Pfizer citroflex A-4; Tributyl 2-(acetyloxy)-1,2, 3-propanetricarboxylic acid; Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylate; Tributyl 2-(acetyloxy)-1,2,3-propanetricarboxylic acid; Tributyl 2-acetoxy-1,2, 3-propanetricarboxylate; Tributyl 2-acetoxy-1,2,3-propanetricarboxylate; Tributyl 2-acetoxypropane-1,2,3-tricarboxylate; Tributyl 2-acetylcitrate; Tributyl acetyl citrate; Tributyl acetylcitrate; Tributyl acetylicitrate; Tributyl citrate acetate; Tributyl O-acetylcitrate; Uniplex 84

> <TYPES>
Organic Compound; Plasticizer; Ether; Ester; Food Toxin; Flavouring Agent; Metabolite; Household Toxin; Synthetic Compound; Food Additive

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