Standard Compound Records

Database Entry: cq_03914

2D-Structure

3D-Structure

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Basic Information

Name:Triethanolamine;Trolamine
Synonyms:Triethanolamine;Trolamine;10017-56-8;102-71-6;105655-27-4;126068-67-5;14806-72-5;15879-01-3;2,2',2''-Nitrilotriethanol;2,2',2''-Nitrilotris(ethanol);20261-61-4;29340-81-6;31089-39-1;36549-53-8;36549-54-9;36549-55-0;36659-79-7;41397-50-6;57155-85-8;61542-02-7;637-39-8;7376-31-0;AI3-01140;Alkanolamine 244;CCRIS 606;Caswell No. 886;Daltogen;EINECS 203-049-8;EPA Pesticide Chemical Code 004208;Ethanol, 2,2',2''-nitrilotri-;Ethanol, 2,2',2''-nitrilotris-;HSDB 893;NSC 36718;Nitrilotriethanol;Sterolamide;Sting-Kill;TEA;TEA (amino alcohol);TRIETHANOLAMINE;Thiofaco T-35;Tri(hydroxyethyl)amine;Triethylamine, 2,2',2''-trihydroxy-;Triethylolamine;Trihydroxytriethylamine;Tris(2-hydroxyethyl)amine;Tris(beta-hydroxyethyl)amine;2-(bis(2-hydroxyethyl)amino)ethanol;2,2',2"-Nitrilotriethanol;2,2',2''-Nitrilotrisethanol;2,2',2''-Trihydroxytriethylamine;2,2',2-Nitrilotriethanol;Nitrilo-2,2',2''-Triethanol;Nitrilotris(ethanol);Sodium ISA;T-35;Triethanolamin;Triethanolamin-NG;Tris(hydroxyethyl)amine
Molecular Weight:149.1882
Formula:C6H15NO3
CAS:10017-56-8;102-71-6;105655-27-4;126068-67-5;14806-72-5;15879-01-3;20261-61-4;29340-81-6;31089-39-1;36549-53-8;36549-54-9;36549-55-0;36659-79-7;41397-50-6;57155-85-8;61542-02-7;637-39-8;7376-31-0
Isomeric SMILES:C(CO)N(CCO)CCO
Canonical SMILES:C(CO)N(CCO)CCO
InChI:InChI=1/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2
Experimental Water Solubility:1E+006 mg/L [RIDDICK,JA ET AL. (1986)]
Predicted Water Solubility:494.01 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.00 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.38 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C06771
PubChem SID:150699
PubChem CID:7618
ChemIDplus:000102716
CHEBI:28621
HMDB:
PDB Component ID:
MetaCyc ID:
UM-BBD ID:|c0491|
BMRB ID:|triethanolamine|

NMR related

MMCD Experimental_NMR: expnmr_00495 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O16420,188N_AN_AN_AN_A
2C220616,23,4,54459.3N_AN_A60.3
3C223720,19,10,111157.6N_AN_A57.4
4N19523,24,2577N_AN_AN_AN_A
5C224719,21,12,132157.6N_AN_A57.4
6C221624,17,6,75459.3N_AN_A60.3
7O17421,298N_AN_AN_AN_A
8C225719,22,14,153157.6N_AN_A57.4
9C222625,18,8,96459.3N_AN_A60.3
10O18422,3108N_AN_AN_AN_A
11H4220N_AN_A3.63N_AN_AN_A
12H5220N_AN_A3.63N_AN_AN_A
13H10323N_AN_A2.55N_AN_AN_A
14H11323N_AN_A2.55N_AN_AN_A
15H12324N_AN_A2.55N_AN_AN_A
16H13324N_AN_A2.55N_AN_AN_A
17H6221N_AN_A3.63N_AN_AN_A
18H7221N_AN_A3.63N_AN_AN_A
19H14325N_AN_A2.55N_AN_AN_A
20H15325N_AN_A2.55N_AN_AN_A
21H8222N_AN_A3.63N_AN_AN_A
22H9222N_AN_A3.63N_AN_AN_A
23H1116N_AN_A4.78N_AN_AN_A
24H2117N_AN_A4.78N_AN_AN_A
25H3118N_AN_A4.78N_AN_AN_A

Mass Spectra related

C12N14 Mass data:149.105193353
C13N14 Mass data:155.12532238
C12N15 Mass data:150.102228246
C13N15 Mass data:156.122357273

Miscellanea

Order_Status:DONE
Organism:map; ko
Location:Fridge C UW Box 5 C2
Isomer:
Salt:
Data Source:kegg;um-bbd
Similar Structure:
Comments: drug