![]() |
Name |
Diethanolamine
|
Molecular Formula | C4H11NO2 | |
IUPAC Name* |
2-(2-hydroxyethylamino)ethanol
|
|
SMILES |
C(CO)NCCO
|
|
InChI |
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
|
|
InChIKey |
ZBCBWPMODOFKDW-UHFFFAOYSA-N
|
|
Synonyms |
DIETHANOLAMINE; 111-42-2; 2,2'-Iminodiethanol; Diolamine; Iminodiethanol; Bis(2-hydroxyethyl)amine; 2-(2-Hydroxyethylamino)ethanol; 2,2'-Dihydroxydiethylamine; Diethylolamine; Ethanol, 2,2'-iminobis-; N,N-Diethanolamine; Diethanolamin; 2,2'-Iminobisethanol; 2,2'-Azanediyldiethanol; Di(2-hydroxyethyl)amine; N,N'-Iminodiethanol; Niax DEOA-LF; Bis(hydroxyethyl)amine; Diaethanolamin; Dabco DEOA-LF; N,N-Bis(2-hydroxyethyl)amine; 2,2'-Iminodi-1-ethanol; N,N-Di(hydroxyethyl)amine; 2-[(2-hydroxyethyl)amino]ethan-1-ol; NCI-C55174; H2dea; Diolamine [INN]; Di(beta-hydroxyethyl)amine; 2,2'Iminobisethanol; MFCD00002843; Bis-2-hydroxyethylamine; 61791-44-4; Diethylamine, 2,2'-dihydroxy-; 2,2'-Iminobis[ethanol]; 2-[(2-Hydroxyethyl)amino]ethanol; Ethanol, 2,2'-iminodi-; NSC 4959; Tegoamin deoa 85; Diethanolamine (NF); Diethanolamine [NF]; NSC-4959; AZE05TDV2V; bis-(2-hydroxy-ethyl)-amine; 61791-46-6; CHEBI:28123; DSSTox_CID_1932; DSSTox_RID_76411; Diolamine (VAN); DSSTox_GSID_21932; AMINE,DIETHYL,2,2'-DIHYDROXY DIETHANOLAMINE; Diethanolamin [Czech]; Diaethanolamin [German]; CAS-111-42-2; CCRIS 5906; HSDB 924; EINECS 203-868-0; UNII-AZE05TDV2V; BRN 0605315; diethanolarnine; diethanol amine; Aliphatic amine; AI3-15335; 2,2'-Iminobis; Diethanolamine, 99%; Ethanol,2'-iminodi-; N, N-diethanol amine; Ethanol,2'-iminobis-; 2, 2'-Iminodiethanol; bis-(2-hydroxyethyl)amine; bmse000371; DIOLAMINE [MART.]; Diethanol, 2,2'-imino-; DIETHANOLAMINE [II]; DIETHANOLAMINE [MI]; EC 203-868-0; Diethylamine,2'-dihydroxy-; SCHEMBL2324; bis-(2-hydroxyethyl)-amine; NCIOpen2_008991; WLN: Q2M2Q; (HOCH2 CH2)2NH; DIETHANOLAMINE [HSDB]; DIETHANOLAMINE [IARC]; DIETHANOLAMINE [INCI]; ghl.PD_Mitscher_leg0.542; 4-04-00-01514 (Beilstein Handbook Reference); bis-(2-hydroxy-ethyl) amine; MLS001065608; BIDD:GT0277; DIETHANOLAMINE [VANDF]; Diethanolamine, LR, >=98%; CHEMBL119604; SCHEMBL5200828; DIETHANOLAMINE [USP-RS]; DTXSID3021932; 2-(2-hydroxy-ethylamino)ethanol; 2-(2-hydroxyethylamino)-ethanol; Diethanolamine, Biochemical grade; NSC4959; 2,2'-Azanediylbis(ethan-1-ol); Diethanolamine, ACS reagent grade; 2-(2-hydroxy-ethylamino)-ethanol; Diethanolamine, analytical standard; Diethanolamine, puriss., 99.0%; HMS2269D18; STR03965; ZINC5975487; Tox21_201701; Tox21_300034; Diethanolamine, BioXtra, >=98.5%; STL264122; AKOS000119884; DIETHANOLAMINE REAGENT GRADE 1KG; Diethanolamine, ACS reagent, >=98.5%; NCGC00091478-01; NCGC00091478-02; NCGC00091478-03; NCGC00091478-04; NCGC00254061-01; NCGC00259250-01; Diethanolamine, reagent grade, >=98.0%; SMR000112130; TROLAMINE IMPURITY B [EP IMPURITY]; Diethanolamine, BioUltra, >=99.5% (GC); Diethanolamine, SAJ first grade, >=98.0%; FT-0624757; I0008; S0376; Diethanolamine, JIS special grade, >=99.0%; EN300-19762; C06772; D02337; D92250; Q418437; J-506841; F2190-0311; Z104475196; BFC20619-2EDF-4764-8E91-830AA892BD39; Diethanolamine, puriss. p.a., ACS reagent, >=99.0% (GC); Diethanolamine, United States Pharmacopeia (USP) Reference Standard; Trolamine impurity B, European Pharmacopoeia (EP) Reference Standard; Diethanolamine, Pharmaceutical Secondary Standard; Certified Reference Material
|
|
CAS | 111-42-2 | |
PubChem CID | 8113 | |
ChEMBL ID | CHEMBL119604 |
Chemical Classification: |
|
|
---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference | |
---|---|---|---|---|---|---|---|---|
Endophyte ID | Endophyte Name | Family | Genus | Taxonomy ID | GenBank ID | Closest GenBank ID | Reference |
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
Bioactivity Name | Target ID | Target Name | Target Type | Target Organism | Target Organism ID | Potency of Bioactivity | Activity Type | Value | Unit | Endophyte ID | Endophyte Name |
Molecular Weight: | 105.14 | ALogp: | -1.4 |
HBD: | 3 | HBA: | 3 |
Rotatable Bonds: | 4 | Lipinski's rule of five: | Accepted |
Polar Surface Area: | 52.5 | Aromatic Rings: | 0 |
Heavy Atoms: | 7 | QED Weighted: | 0.406 |
Caco-2 Permeability: | -4.993 | MDCK Permeability: | 0.00207882 |
Pgp-inhibitor: | 0 | Pgp-substrate: | 0.943 |
Human Intestinal Absorption (HIA): | 0.036 | 20% Bioavailability (F20%): | 0.324 |
30% Bioavailability (F30%): | 0.269 |
Blood-Brain-Barrier Penetration (BBB): | 0.236 | Plasma Protein Binding (PPB): | 15.98% |
Volume Distribution (VD): | 0.961 | Fu: | 88.84% |
CYP1A2-inhibitor: | 0.015 | CYP1A2-substrate: | 0.092 |
CYP2C19-inhibitor: | 0.015 | CYP2C19-substrate: | 0.501 |
CYP2C9-inhibitor: | 0.001 | CYP2C9-substrate: | 0.148 |
CYP2D6-inhibitor: | 0.001 | CYP2D6-substrate: | 0.115 |
CYP3A4-inhibitor: | 0.003 | CYP3A4-substrate: | 0.103 |
Clearance (CL): | 5.048 | Half-life (T1/2): | 0.763 |
hERG Blockers: | 0.022 | Human Hepatotoxicity (H-HT): | 0.168 |
Drug-inuced Liver Injury (DILI): | 0.021 | AMES Toxicity: | 0.017 |
Rat Oral Acute Toxicity: | 0.009 | Maximum Recommended Daily Dose: | 0.01 |
Skin Sensitization: | 0.899 | Carcinogencity: | 0.04 |
Eye Corrosion: | 0.928 | Eye Irritation: | 0.987 |
Respiratory Toxicity: | 0.338 |
Similar NPs | Similar Drugs | ||||||
---|---|---|---|---|---|---|---|
NPs ID | NPs 2D Structure | Similarity Score | TTD ID | Drug 2D Structure | Similarity Score | ||
ENC000255 | ![]() |
0.357 | D06CIE | ![]() |
0.275 | ||
ENC000139 | ![]() |
0.250 | D08QME | ![]() |
0.239 | ||
ENC000017 | ![]() |
0.231 | D09VAZ | ![]() |
0.237 | ||
ENC000256 | ![]() |
0.226 | D0EP8X | ![]() |
0.233 | ||
ENC000040 | ![]() |
0.214 | D09VOK | ![]() |
0.225 | ||
ENC000677 | ![]() |
0.214 | D03ZFN | ![]() |
0.219 | ||
ENC000355 | ![]() |
0.207 | D09KDV | ![]() |
0.214 | ||
ENC000396 | ![]() |
0.194 | D0R3JB | ![]() |
0.211 | ||
ENC000278 | ![]() |
0.191 | D03CHT | ![]() |
0.200 | ||
ENC000049 | ![]() |
0.189 | D0GJ8R | ![]() |
0.188 |