Mrv1572004191602332D          

 20 19  0  0  0  0            999 V2000
    2.1752    1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1457   -0.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453   -1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2552   -0.9355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4453    0.3118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1752   -0.4677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5254    1.2473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7955   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0950   -1.4032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9854    1.8709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6351   -2.0268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0149   -0.1559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.4677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -0.6236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.6505    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8757    0.7796    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3651   -2.8064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5252    0.4677    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
 11  1  1  0  0  0  0
 11  7  1  0  0  0  0
 12  2  1  0  0  0  0
 12  8  1  0  0  0  0
 13  3  1  0  0  0  0
 13  9  1  0  0  0  0
 14  4  1  0  0  0  0
 14 10  1  0  0  0  0
 15  5  1  0  0  0  0
 15  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16  6  1  0  0  0  0
 16  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM009027

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3

> <INCHI_KEY>
NSOXQYCFHDMMGV-UHFFFAOYSA-N

> <FORMULA>
C14H32N2O4

> <MOLECULAR_WEIGHT>
292.42

> <EXACT_MASS>
292.236207518

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
33.925547461520964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-({2-[bis(2-hydroxypropyl)amino]ethyl}(2-hydroxypropyl)amino)propan-2-ol

> <ALOGPS_LOGP>
-0.66

> <JCHEM_LOGP>
-0.8852939613333335

> <ALOGPS_LOGS>
-0.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.11137422571436

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.685250810694662

> <JCHEM_PKA_STRONGEST_BASIC>
9.501833086914882

> <JCHEM_POLAR_SURFACE_AREA>
87.4

> <JCHEM_REFRACTIVITY>
80.85159999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.94e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
quadrol

> <JCHEM_VEBER_RULE>
0

> <NAME>
Entprol

> <CAS>
102-60-3

> <SYNONYMS>
1,1',1'',1'''-ethylenedinitrilotetrapropan-2-ol; 1-({2-[bis(2-hydroxypropyl)amino]ethyl}(2-hydroxypropyl)amino)propan-2-ol; N,N,N',N'-Tetrakis(2-Hydroxypropyl)ethylenediamine; Tetrahydroxypropyl ethylenediamine

$$$$