Marvin  11280611362D          

 14 13  0  0  0  0            999 V2000
    0.0000    0.8250    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4290   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8250    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2375    0.1105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  1  1  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2  1  1  0  0  0  0
  3  2  1  0  0  0  0
  5  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  1  0  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <ID>
CHEBI:41250

> <NAME>
bis-tris

> <DEFINITION>
A buffer substance useful for calibration of glass electrodes and for the preparation of the biochemical and biological buffer solutions; pKa = 6.46 at 25 °C.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:37204; CHEBI:41243

> <SYNONYM>
bistris; BIS-2-HYDROXY-IMINO-TRIS-HYDROXYMETHYL-METHANE; 2-[BIS-(2-HYDROXY-ETHYL)-AMINO]-2-HYDROXYMETHYL-PROPANE-1,3-DIOL; 2-(bis(2-hydroxyethyl)amino)-2-(hydroxymethyl)-1,3-propanediol; 2,2-bis(hydroxymethyl)-2,2',2''-nitrilotriethanol

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

> <FORMULA>
C8H19NO5

> <MASS>
209.24020

> <MONOISOTOPIC_MASS>
209.12632

> <CHARGE>
0

> <SMILES>
OCCN(CCO)C(CO)(CO)CO

> <INCHI>
InChI=1S/C8H19NO5/c10-3-1-9(2-4-11)8(5-12,6-13)7-14/h10-14H,1-7H2

> <INCHIKEY>
OWMVSZAMULFTJU-UHFFFAOYSA-N

> <BEILSTEIN_REGISTRY_NUMBER>
2205275

> <CAS_REGISTRY_NUMBER>
6976-37-0

> <GMELIN_REGISTRY_NUMBER>
4519

> <CHEMIDPLUS>
6976-37-0

> <PDBECHEM_ACCESSION>
BTB

$$$$