Marvin  11100721462D          

 10  9  0  0  0  0            999 V2000
    0.7145    1.2375    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
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  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
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  2  1  0  0  0  0
  3  2  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
 10  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5 10  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <ID>
CHEBI:28621

> <NAME>
triethanolamine

> <DEFINITION>
A tertiary amino compound that is ammonia in which each of the hydrogens is substituted by a 2-hydroxyethyl group.

> <STAR>
3

> <SECONDARY_ID>
CHEBI:39717; CHEBI:9707; CHEBI:27108

> <SYNONYM>
Trolamine; tris(beta-hydroxyethyl)amine; tris(2-hydroxyethyl)amine; triethanolamine; Triethanolamine; TEA; nitrilotriethanol; nitrilo-2,2',2''-triethanol; N(CH2CH2OH)3; H3tea; 2,2',2''-nitrilotris(ethanol); 2,2',2''-NITRILOTRIETHANOL

> <IUPAC_NAME>
2,2',2''-nitrilotriethanol

> <FORMULA>
C6H15NO3

> <MASS>
149.18824

> <MONOISOTOPIC_MASS>
149.10519

> <CHARGE>
0

> <SMILES>
OCCN(CCO)CCO

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

> <INCHIKEY>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <CAS_REGISTRY_NUMBER>
102-71-6

> <REAXYS_REGISTRY_NUMBER>
1699263

> <CHEMIDPLUS>
102-71-6

> <KEGG_COMPOUND_ACCESSION>
C06771

> <KEGG_DRUG_ACCESSION>
D00215

> <METACYC_ACCESSION>
CPD0-2459

> <NIST_CHEMISTRY_WEBBOOK>
102-71-6

> <PDBECHEM_ACCESSION>
211

> <WIKIPEDIA_ACCESSION>
Triethanolamine

> <PUBMED_CITATION>
11038241; 12637103; 15850295; 26478337

$$$$