Mrv1572004191603222D          

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   15.0039    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1460    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM011841

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COC(=O)C1=CC(C(=O)OCC(CC)CCCC)=C(C=C1)C(=O)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C33H54O6/c1-7-13-16-25(10-4)22-37-31(34)28-19-20-29(32(35)38-23-26(11-5)17-14-8-2)30(21-28)33(36)39-24-27(12-6)18-15-9-3/h19-21,25-27H,7-18,22-24H2,1-6H3

> <INCHI_KEY>
KRADHMIOFJQKEZ-UHFFFAOYSA-N

> <FORMULA>
C33H54O6

> <MOLECULAR_WEIGHT>
546.789

> <EXACT_MASS>
546.392039459

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
67.80135543306733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

> <ALOGPS_LOGP>
8.46

> <JCHEM_LOGP>
11.051410216

> <ALOGPS_LOGS>
-7.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.471262213162618

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
158.57850000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
24

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.18e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,2,4-tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(2-Ethylhexyl) Trimellitate

> <CAS>
3319-31-1

> <SYNONYMS>
1,2,4-Benzenetricarboxylic acid, tris(2-ethylhexyl) ester; tris(2-ethylhexyl) benzene-1,2,4-tricarboxylate

$$$$