Mrv1572004251606032D          

 30 29  0  0  0  0            999 V2000
    2.9980    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5730    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8585    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4270    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.1440    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8427   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4296    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8559    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7151    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0802    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5704    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0006    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9052    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2849    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2862    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3177    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    2.1434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5717    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7138    2.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7302    3.2704    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8572    2.9684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5552    1.8414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.1434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1427    2.5559    0.0000 P   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
  7  4  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
 14 11  1  0  0  0  0
 15 12  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
 19 16  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 19  1  0  0  0  0
 23 20  1  0  0  0  0
 24 21  1  0  0  0  0
 25 22  1  0  0  0  0
 27 23  1  0  0  0  0
 28 24  1  0  0  0  0
 29 25  1  0  0  0  0
 30 26  2  0  0  0  0
 30 27  1  0  0  0  0
 30 28  1  0  0  0  0
 30 29  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009464

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCCCCCCOP(=O)(OCCCCCCCC)OCCCCCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C25H53O4P/c1-4-7-10-13-16-19-22-25-29-30(26,27-23-20-17-14-11-8-5-2)28-24-21-18-15-12-9-6-3/h4-25H2,1-3H3

> <INCHI_KEY>
OXNRUVUSIUQGGL-UHFFFAOYSA-N

> <FORMULA>
C25H53O4P

> <MOLECULAR_WEIGHT>
448.669

> <EXACT_MASS>
448.368147185

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
57.76301874348326

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
nonyl dioctyl phosphate

> <ALOGPS_LOGP>
7.98

> <JCHEM_LOGP>
9.864868034333334

> <ALOGPS_LOGS>
-6.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.056954386161737

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
129.53259999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
25

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.70e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nonyl dioctyl phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphoric acid, C8-16-alkyl esters

> <CAS>
115120-49-5

$$$$