Mrv1652306031608432D          

 18 18  0  0  0  0            999 V2000
    2.5875    2.3582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5842   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552   -0.3455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0572    1.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7717   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.4887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2414    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    0.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1842    1.8695    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7111   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2822   -0.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    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
 16  7  1  0  0  0  0
 16 10  2  0  0  0  0
 16 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  8  1  0  0  0  0
 17 11  2  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18  9  1  0  0  0  0
 18 12  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM044961

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCP1(=O)OP(=O)(CCC)OP(=O)(CCC)O1

> <INCHI_IDENTIFIER>
InChI=1S/C9H21O6P3/c1-4-7-16(10)13-17(11,8-5-2)15-18(12,14-16)9-6-3/h4-9H2,1-3H3

> <INCHI_KEY>
PAQZWJGSJMLPMG-UHFFFAOYSA-N

> <FORMULA>
C9H21O6P3

> <MOLECULAR_WEIGHT>
318.182

> <EXACT_MASS>
318.05509939

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.747537241164554

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane-2,4,6-trione

> <ALOGPS_LOGP>
1.73

> <JCHEM_LOGP>
1.9100509810000008

> <ALOGPS_LOGS>
-1.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.995672954718355

> <JCHEM_POLAR_SURFACE_AREA>
78.9

> <JCHEM_REFRACTIVITY>
68.3862

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.63e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tripropyl-1,3,5,2lambda5,4lambda5,6lambda5-trioxatriphosphinane-2,4,6-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
2,4,6-tri-n-propyl-2,4,6-trioxo-1,3,5,2,4,6-trioxatriphosphorinane

> <CAS>
68957-94-8

$$$$