Mrv0541 02241214272D          

 16 15  0  0  0  0            999 V2000
   -0.3688    0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3688    0.1229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0255   -0.3688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688   -0.2871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7639    1.8464    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072    1.3539    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6822    0.7789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6147    2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9281    0.3688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1072    0.1229    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9431    0.8614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4356   -0.6972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2714   -2.0098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1072   -1.1897    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2879   -1.4356    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9281   -1.1072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM004706

> <DATABASE_NAME>
chemdb

> <SMILES>
OP(O)(=O)CN(CP(O)(O)=O)CP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)

> <INCHI_KEY>
YDONNITUKPKTIG-UHFFFAOYSA-N

> <FORMULA>
C3H12NO9P3

> <MOLECULAR_WEIGHT>
299.05

> <EXACT_MASS>
298.972490523

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_AVERAGE_POLARIZABILITY>
20.622181408024975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[bis(phosphonomethyl)amino]methyl}phosphonic acid

> <ALOGPS_LOGP>
-0.73

> <JCHEM_LOGP>
-3.1302878746666662

> <ALOGPS_LOGS>
-1.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
1.557509880208067

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.080073031394817

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31768034024119

> <JCHEM_POLAR_SURFACE_AREA>
175.82999999999998

> <JCHEM_REFRACTIVITY>
51.718199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ATMP

> <JCHEM_VEBER_RULE>
0

> <NAME>
AMINO TRI(METHYLENE PHOSPHONIC ACID), SODIUM SALT

> <CAS>
20592-85-2

> <SYNONYMS>
Aminotrimethylene phosphonic acid; Phosphonic acid, [nitrilotris(methylene)]tris-; Phosphonic acid, [nitrilotris(methylene)]tris-, sodium salt; [Nitrilotris(methylene)]trisphosphonic acid; [nitrilotris(methylene)]trisphosphonic acid

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