Mrv1572004251605262D          

 15 13  0  0  0  0            999 V2000
   -0.1429   -1.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.1650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -1.4850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8574    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716    0.9900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1429   -0.2475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5716   -2.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5718    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2860    1.4025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1718    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8218   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9968   -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  1  1  0  0  0  0
  7  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 15 11  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM008928

> <DATABASE_NAME>
chemdb

> <SMILES>
OP(O)(O)=O.OCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO3.H3O4P/c8-4-1-7(2-5-9)3-6-10;1-5(2,3)4/h8-10H,1-6H2;(H3,1,2,3,4)

> <INCHI_KEY>
NHFDKKSSQWCEES-UHFFFAOYSA-N

> <FORMULA>
C6H18NO7P

> <MOLECULAR_WEIGHT>
247.184

> <EXACT_MASS>
247.082088922

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377970748380932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol; phosphoric acid

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.8801365703333337

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.592488438551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115809304716329

> <JCHEM_PKA_STRONGEST_BASIC>
8.439073054943169

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
38.864999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
phosphoric acid; triethanolamine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ethanol, 2,2',2''-nitrilotris-, phosphate (salt)

> <CAS>
10017-56-8

$$$$