NPs Basic Information

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
*Note: the IUPAC Name was collected from PubChem.
Chemical Classification:
  • Kingdom: Organic compounds
    • Superclass: Organic nitrogen compound
      • Class: Organonitrogen compounds
        • Subclass: Amines
          • Direct Parent: 1,2-aminoalcohols

ClassyFire Version 1.0
PMID:27867422

NPs Species Source

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

NPs Content

*Note: The vaules in Content Percentage are calculated by dividing the content value by the maximum content value in NP Content.
**Note: The units with different NP content, due to their incomparable values, are separated into different tables.

NPs Biological Activity

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

NPs Physi-Chem Properties

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

NPs ADMET Properties*

ADMET: Absorption

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

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB): 0.236 Plasma Protein Binding (PPB): 15.98%
Volume Distribution (VD): 0.961 Fu: 88.84%

ADMET: Metabolism

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

ADMET: Excretion

Clearance (CL): 5.048 Half-life (T1/2): 0.763

ADMET: Toxicity

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
*Note: the ADMET properties was calculated by ADMETlab 2.0. Reference: PMID: 33893803.

Similar Compounds*

Compounds similar to EMNPD with top10 similarity:

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
*Note: the compound similarity was calculated by RDKIT.