Mrv1572004221606462D          

 16 15  0  0  0  0            999 V2000
    2.8579   -2.9171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    3.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.0921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.8579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.0329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.8546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.6204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.3829    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
 16 14  1  0  0  0  0
 16 15  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009034

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOP(OCCCC)OCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C12H27O3P/c1-4-7-10-13-16(14-11-8-5-2)15-12-9-6-3/h4-12H2,1-3H3

> <INCHI_KEY>
XTTGYFREQJCEML-UHFFFAOYSA-N

> <FORMULA>
C12H27O3P

> <MOLECULAR_WEIGHT>
250.319

> <EXACT_MASS>
250.169781727

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
29.93618183045381

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tributyl phosphite

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.5281

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.04434323083985103

> <JCHEM_POLAR_SURFACE_AREA>
27.69

> <JCHEM_REFRACTIVITY>
69.59750000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tributyl phosphite

> <JCHEM_VEBER_RULE>
0

> <NAME>
Phosphorous acid, tributyl ester

> <CAS>
102-85-2

> <SYNONYMS>
Tributyl phosphite; tributyl phosphite

$$$$