Standard Compound Records

Database Entry: cq_03915

2D-Structure

3D-Structure

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Basic Information

Name:Diethanolamine
Synonyms:Diethanolamine;111-42-2;14426-21-2;2,2'-Dihydroxydiethylamine;2,2'-Iminobisethanol;2,2'-Iminodi-1-ethanol;2,2'-Iminodiethanol;2-(2-Hydroxyethylamino)ethanol;20261-60-3;23251-72-1;29870-32-4;4-04-00-01514 (Beilstein Handbook Reference);50909-06-3;59219-56-6;66085-61-8;8033-73-6;AI3-15335;BRN 0605315;Bis(2-hydroxyethyl)amine;CCRIS 5906;DEA;DIETHANOLAMINE;Dabco DEOA-LF;Di(2-hydroxyethyl)amine;Di(beta-hydroxyethyl)amine;Diaethanolamin [German];Diethanolamin [Czech];Diethylamine, 2,2'-dihydroxy-;Diethylolamine;Diolamine;Diolamine (VAN);EINECS 203-868-0;Ethanol, 2,2'-iminobis-;Ethanol, 2,2'-iminodi-;HSDB 924;Iminodiethanol;N,N'-Iminodiethanol;N,N-Bis(2-hydroxyethyl)amine;N,N-Di(hydroxyethyl)amine;N,N-Diethanolamine;NCI-C55174;NSC 4959;Niax DEOA-LF;2-(2-hydroxyethylamino)ethanol;2,2'-Iminobis;2,2'Iminobisethanol;2-[(2-Hydroxyethyl)amino]ethanol;Aliphatic amine;Bis(2-hydroxyethyl)tallow amine oxide;Bis(hydroxyethyl)amine;Bis-2-hydroxyethylamine;Diaethanolamin;Diethanolamin;Dihydroxyethyl tallowamine oxide;H2dea
Molecular Weight:105.13564
Formula:C4H11NO2
CAS:111-42-2;14426-21-2;20261-60-3;23251-72-1;29870-32-4;50909-06-3;59219-56-6;66085-61-8;8033-73-6
Isomeric SMILES:C(CO)NCCO
Canonical SMILES:C(CO)NCCO
InChI:InChI=1/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Experimental Water Solubility:1000 mg/mL at 20 oC [DOW CHEMICAL COMPANY (1980)]
Predicted Water Solubility:476 mg/mL [Predicted by ALOGPS]
Experimental LogP(octanol-water):-1.43 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):-1.40 [Predicted by ALOGPS]; -1.6 [Predicted by PubChem via XLOGP]

Biology and Chemistry related

KEGG Compound ID:C06772
PubChem SID:151240
PubChem CID:8113
ChemIDplus:000111422
CHEBI:28123
HMDB:|HMDB04437|
PDB Component ID:
MetaCyc ID:|CPD-653|
UM-BBD ID:|c0589|
BMRB ID:|diethanolamine|

NMR related

MMCD Experimental_NMR: expnmr_00488 ||

HMDB_EXPERIMENTAL_HSQC: HMDB04437||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C217815,14,8,91152.2N_AN_A52.3
2C218816,14,10,112152.2N_AN_A52.3
3C215717,12,4,53361.5N_AN_A61.7
4C216718,13,6,74361.5N_AN_A61.7
5N14617,18,355N_AN_AN_AN_A
6O12515,166N_AN_AN_AN_A
7O13516,276N_AN_AN_AN_A
8H8417N_AN_A2.74N_AN_AN_A
9H9417N_AN_A2.74N_AN_AN_A
10H10418N_AN_A2.74N_AN_AN_A
11H11418N_AN_A2.74N_AN_AN_A
12H4315N_AN_A3.65N_AN_AN_A
13H5315N_AN_A3.65N_AN_AN_A
14H6316N_AN_A3.65N_AN_AN_A
15H7316N_AN_A3.65N_AN_AN_A
16H3214N_AN_A2.0N_AN_AN_A
17H1112N_AN_A4.78N_AN_AN_A
18H2113N_AN_A4.78N_AN_AN_A

Mass Spectra related

HMDB_MASS_SPEC: HMDB04437||

C12N14 Mass data:105.078978603
C13N14 Mass data:109.092397954
C12N15 Mass data:106.076013496
C13N15 Mass data:110.089432847

Miscellanea

Order_Status:DONE
Organism:map; ko; hsa
Location:"Fridge C UW Box 5 C1, D7"
Isomer:
Salt:
Data Source:kegg;hmdb;biocyc;um-bbd
Similar Structure:
Comments: drug