Mrv1572004191602182D          

 26 25  0  0  0  0            999 V2000
    7.5868    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    7.2552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1743    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    6.5408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6500    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3493    4.3974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    5.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9368    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    5.1118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    3.6829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079    1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8743    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    2.9684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224    1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    3.0789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    3.6829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3993    4.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934    1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4618    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8118    2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    1.4289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368    2.2539    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
 16 13  1  0  0  0  0
 17 14  1  0  0  0  0
 18 15  1  0  0  0  0
 20 10  1  0  0  0  0
 20 13  1  0  0  0  0
 21 11  1  0  0  0  0
 21 14  1  0  0  0  0
 22 12  1  0  0  0  0
 22 15  1  0  0  0  0
 23 16  1  0  0  0  0
 24 17  1  0  0  0  0
 25 18  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 26 24  1  0  0  0  0
 26 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008259

> <DATABASE_NAME>
chemdb

> <SMILES>
CCCCOCCOP(=O)(OCCOCCCC)OCCOCCCC

> <INCHI_IDENTIFIER>
InChI=1S/C18H39O7P/c1-4-7-10-20-13-16-23-26(19,24-17-14-21-11-8-5-2)25-18-15-22-12-9-6-3/h4-18H2,1-3H3

> <INCHI_KEY>
WTLBZVNBAKMVDP-UHFFFAOYSA-N

> <FORMULA>
C18H39O7P

> <MOLECULAR_WEIGHT>
398.477

> <EXACT_MASS>
398.243340594

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
45.1568715282214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
tris(2-butoxyethyl) phosphate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.944548864333333

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6618259388326337

> <JCHEM_POLAR_SURFACE_AREA>
72.45000000000002

> <JCHEM_REFRACTIVITY>
102.8501

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tris(2-butoxyethyl) phosphate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Tris(2-butoxyethyl) phosphate

> <CAS>
78-51-3

> <SYNONYMS>
Tri-2-butoxyethyl phosphate

$$$$