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trisodium 1-hydroxypropane-1,2,3-tricarboxylate
trisodium 1-hydroxypropane-1,2,3-tricarboxylate ID: AN-49596
CAS:1637-73-6
Supplier:AN PharmaTech Co Ltd

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SMILES:[Na+].[Na+].[Na+].OC(C(CC(=O)[O-])C(=O)[O-])C(=O)[O-]	168942
FORMULA: C6H5Na3O7
MASS: 258.0690
EXACT MASS: 257.9728353
INTERATOMIC DISTANCES

             Na   1     Na   2     Na   3      O   4      O   5      O   6
              ------------------------------------------------------------------
  Na   1    0.0000 
  Na   2    6.0828     0.0000 
  Na   3    3.6055     6.0000     0.0000 
   O   4    3.6055     3.0000     5.1962     0.0000 
   O   5    1.0000     5.1962     3.0000     3.0000     0.0000 
   O   6    2.0000     4.5826     4.5826     1.7321     1.7320     0.0000 
   O   7    5.1962     1.0000     5.5678     2.0000     4.3590     3.6056 
   O   8    4.5826     2.0000     4.0000     2.6457     3.6055     3.6056 
   O   9    3.4641     5.0001     1.0000     4.3589     2.6457     4.0000 
   O  10    1.7320     5.2915     2.0000     3.6056     1.0000     2.6457 
   C  11    2.6458     3.4641     3.4641     1.7320     1.7321     1.7321 
   C  12    3.4641     2.6458     4.3589     1.0000     2.6458     2.0000 
   C  13    3.0000     3.6055     2.6458     2.6457     2.0000     2.6458 
   C  14    1.7320     4.3590     3.6055     2.0000     1.0000     1.0000 
   C  15    4.3589     1.7321     4.5826     1.7320     3.4641     3.0000 
   C  16    2.6457     4.5826     1.7320     3.4641     1.7320     3.0000 
   H  17    2.6009     3.5191     4.0131     1.2346     1.8397     1.2347 
   H  18    4.0130     2.2146     4.9340     0.8743     3.2380     2.3716 
   H  19    3.4977     3.6167     2.4059     3.1512     2.5068     3.2657 
   H  20    3.4977     2.9898     3.1513     2.4059     2.5069     2.8114 
   H  21    4.2100     2.7431     5.7415     0.6200     3.6200     2.2901 

              O   7      O   8      O   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   O   8    1.7321     0.0000 
   O   9    4.5827     3.0000     0.0000 
   O  10    4.5826     3.4641     1.7320     0.0000 
   C  11    2.6458     2.0000     2.6458     2.0000     0.0000 
   C  12    1.7321     1.7320     3.4641     3.0000     1.0000     0.0000 
   C  13    3.0000     1.7320     1.7321     1.7321     1.0000     1.7320 
   C  14    3.4642     3.0000     3.0000     1.7320     1.0001     1.7321 
   C  15    1.0001     1.0000     3.6056     3.6055     1.7320     1.0000 
   C  16    4.0001     2.6458     1.0000     1.0000     1.7321     2.6458 
   H  17    2.6009     2.3715     3.2380     2.3716     0.6200     0.8743 
   H  18    1.2347     1.8397     4.0130     3.6200     1.6199     0.6200 
   H  19    3.1671     1.6278     1.4156     2.0295     1.5967     2.1829 
   H  20    2.4267     1.1266     2.1830     2.3452     1.0812     1.4155 
   H  21    1.7733     2.8292     4.8708     4.2100     2.2900     1.4158 

              C  13      C  14      C  15      C  16      H  17      H  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    1.7321     0.0000 
   C  15    2.0000     2.6458     0.0000 
   C  16    1.0001     2.0000     3.0000     0.0000 
   H  17    1.6200     0.8744     1.8396     2.2901     0.0000 
   H  18    2.2900     2.2901     0.8743     3.2380     1.4157     0.0000 
   H  19    0.6200     2.3451     2.1943     1.0813     2.2128     2.6726 
   H  20    0.6200     2.0296     1.4331     1.5969     1.6309     1.8776 
   H  21    3.1407     2.6200     1.8397     4.0130     1.8396     1.0000 

              H  19      H  20      H  21
              ---------------------------------
   H  19    0.0000 
   H  20    0.7971     0.0000 
   H  21    3.5955     2.8161     0.0000 



ATOMIC CHARGES
  Na   1    0.0000000000
  Na   2    0.0000000000
  Na   3    0.0000000000
   O   4    0.0000000000
   O   5   -0.5000000000
   O   6   -0.5000000000
   O   7   -0.5000000000
   O   8   -0.5000000000
   O   9   -0.5000000000
   O  10   -0.5000000000
   C  11    0.0000000000
   C  12    0.0000000000
   C  13    0.0000000000
   C  14    0.0000000000
   C  15    0.0000000000
   C  16    0.0000000000
   H  17    0.0000000000
   H  18    0.0000000000
   H  19    0.0000000000
   H  20    0.0000000000
   H  21    0.0000000000


BOND ANGLES
  12    4   21   C3   O3   HO    120.002
  12   11   13   C3   C3   C3    120.001
  12   11   14   C3   C3  Cac    120.001
  12   11   17   C3   C3   HC     59.999
  13   11   14   C3   C3  Cac    119.998
  13   11   17   C3   C3   HC    179.974
  14   11   17  Cac   C3   HC     60.002
   4   12   11   O3   C3   C3    120.001
   4   12   15   O3   C3  Cac    120.001
   4   12   18   O3   C3   HC     59.998
  11   12   15   C3   C3  Cac    119.999
  11   12   18   C3   C3   HC    179.974
  15   12   18  Cac   C3   HC     60.002
  11   13   16   C3   C3  Cac    119.998
  11   13   19   C3   C3   HC    160.004
  11   13   20   C3   C3   HC     79.997
  16   13   19  Cac   C3   HC     79.998
  16   13   20  Cac   C3   HC    160.005
  19   13   20   HC   C3   HC     80.007
   5   14    6 O.co2  Cac O.co2    120.001
   5   14   11 O.co2  Cac   C3    120.001
   6   14   11 O.co2  Cac   C3    119.998
   7   15    8 O.co2  Cac O.co2    119.998
   7   15   12 O.co2  Cac   C3    120.001
   8   15   12 O.co2  Cac   C3    120.001
   9   16   10 O.co2  Cac O.co2    120.001
   9   16   13 O.co2  Cac   C3    119.998
  10   16   13 O.co2  Cac   C3    120.001


TORSION ANGLES
  21    4   12   11    179.974
  21    4   12   15      0.026
  21    4   12   18      0.026
  13   11   12    4    179.974
  13   11   12   15      0.026
  13   11   12   18    179.974
  14   11   12    4      0.026
  14   11   12   15    179.974
  14   11   12   18      0.026
  17   11   12    4      0.026
  17   11   12   15    179.974
  17   11   12   18      0.026
  12   11   13   16    179.974
  12   11   13   19      0.026
  12   11   13   20      0.026
  14   11   13   16      0.026
  14   11   13   19    179.974
  14   11   13   20    179.974
  17   11   13   16    180.000
  17   11   13   19    180.000
  17   11   13   20    180.000
  12   11   14    5    179.974
  12   11   14    6      0.026
  13   11   14    5      0.026
  13   11   14    6    179.974
  17   11   14    5    179.974
  17   11   14    6      0.026
   4   12   15    7      0.026
   4   12   15    8    179.974
  11   12   15    7    179.974
  11   12   15    8      0.026
  18   12   15    7      0.026
  18   12   15    8    179.974
  11   13   16    9    179.974
  11   13   16   10      0.026
  19   13   16    9      0.026
  19   13   16   10    179.974
  20   13   16    9      0.026
  20   13   16   10    179.974


CHIRAL ATOMS
  20   13   16   10    179.974
  20   13   16   10    179.974