Mrv1572004191602182D          

 29 28  0  0  0  0            999 V2000
   -1.0461    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0289   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3480    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6349    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2039   -3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -1.7605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9204    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7914   -3.1895    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
    1.0164   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9664   -3.1895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6664   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3164   -1.7605    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4914   -1.7605    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  2  1  0  0  0  0
  9  3  1  0  0  0  0
 10  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 22 19  1  0  0  0  0
 23 11  1  0  0  0  0
 23 17  1  0  0  0  0
 23 20  1  0  0  0  0
 24 12  1  0  0  0  0
 24 18  1  0  0  0  0
 24 21  1  0  0  0  0
 26 19  1  0  0  0  0
 27 20  1  0  0  0  0
 28 21  1  0  0  0  0
 29 25  2  0  0  0  0
 29 26  1  0  0  0  0
 29 27  1  0  0  0  0
 29 28  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008268

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCC(CC)COP(=O)(OCC(CC)CCCC)OCC(CC)CCCC

> <INCHI_IDENTIFIER>
InChI=1S/C24H51O4P/c1-7-13-16-22(10-4)19-26-29(25,27-20-23(11-5)17-14-8-2)28-21-24(12-6)18-15-9-3/h22-24H,7-21H2,1-6H3

> <INCHI_KEY>
GTVWRXDRKAHEAD-UHFFFAOYSA-N

> <FORMULA>
C24H51O4P

> <MOLECULAR_WEIGHT>
434.642

> <EXACT_MASS>
434.35249712

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
80

> <JCHEM_AVERAGE_POLARIZABILITY>
53.500698190728244

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tris(2-ethylhexyl) phosphate

> <ALOGPS_LOGP>
7.51

> <JCHEM_LOGP>
9.181511853333333

> <ALOGPS_LOGS>
-6.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.058442315483536

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
124.54339999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.97e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-ethylhexyl) phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(2-ethylhexyl) phosphate

> <CAS>
78-42-2

> <SYNONYMS>
Tris(2-ethylhexyl)phosphate

$$$$