Marvin  11280618522D          

 19 18  0  0  0  0            999 V2000
    3.5724   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.1434   -0.1875    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   -2.8579    0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -0.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8580   -1.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1435   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4291   -1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1431   -1.0127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4286   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -0.6003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -1.4252    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  5  4  1  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  5  1  0  0  0  0
  3  8  1  0  0  0  0
  8 18  1  0  0  0  0
  8 16  1  0  0  0  0
  9  2  1  0  0  0  0
  4  9  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 12 13  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <ID>
CHEBI:40947

> <NAME>
bis-tris propane

> <DEFINITION>
A water-soluble buffer substance used for the preparation of the biochemical and biological buffer solutions; pKa = 6.8 at 20 °C.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:37214; CHEBI:40941

> <SYNONYM>
2-[3-(2-HYDROXY-1,1-DIHYDROXYMETHYL-ETHYLAMINO)-PROPYLAMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL; 1,3-bis(tris(hydroxymethyl)methylamino)propane

> <IUPAC_NAME>
2,2'-(propane-1,3-diyldiimino)bis[2-(hydroxymethyl)propane-1,3-diol]

> <FORMULA>
C11H26N2O6

> <MASS>
282.33402

> <MONOISOTOPIC_MASS>
282.17909

> <CHARGE>
0

> <SMILES>
OCC(CO)(CO)NCCCNC(CO)(CO)CO

> <INCHI>
InChI=1S/C11H26N2O6/c14-4-10(5-15,6-16)12-2-1-3-13-11(7-17,8-18)9-19/h12-19H,1-9H2

> <INCHIKEY>
HHKZCCWKTZRCCL-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
1786109

> <CAS_REGISTRY_NUMBER>
64431-96-5

> <GMELIN_REGISTRY_NUMBER>
1734507

> <CHEMIDPLUS>
64431-96-5

> <DRUGBANK_ACCESSION>
DB02676

> <PDBECHEM_ACCESSION>
B3P

$$$$