Diethanolamine

Details

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Internal ID 689295bd-1212-430b-902c-ac80bedb3108
Taxonomy Organic nitrogen compounds > Organonitrogen compounds > Amines > Alkanolamines > 1,2-aminoalcohols
IUPAC Name 2-(2-hydroxyethylamino)ethanol
SMILES (Canonical) C(CO)NCCO
SMILES (Isomeric) C(CO)NCCO
InChI InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
InChI Key ZBCBWPMODOFKDW-UHFFFAOYSA-N
Popularity 5,258 references in papers

Physical and Chemical Properties

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Molecular Formula C4H11NO2
Molecular Weight 105.14 g/mol
Exact Mass 105.078978594 g/mol
Topological Polar Surface Area (TPSA) 52.50 Ų
XlogP -1.40
Atomic LogP (AlogP) -1.44
H-Bond Acceptor 3
H-Bond Donor 3
Rotatable Bonds 4

Synonyms

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111-42-2
2,2'-Iminodiethanol
Diolamine
Iminodiethanol
Bis(2-hydroxyethyl)amine
Diethylolamine
2-(2-Hydroxyethylamino)ethanol
2,2'-Dihydroxydiethylamine
N,N-Diethanolamine
Diethanolamin
There are more than 10 synonyms. If you wish to see them all click here.

2D Structure

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2D Structure of Diethanolamine

3D Structure

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ADMET Properties (via admetSAR 2)

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Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.8917 89.17%
Caco-2 + 0.6467 64.67%
Blood Brain Barrier + 0.6500 65.00%
Human oral bioavailability + 0.6571 65.71%
Subcellular localzation Lysosomes 0.7743 77.43%
OATP2B1 inhibitior - 0.8581 85.81%
OATP1B1 inhibitior + 0.9486 94.86%
OATP1B3 inhibitior + 0.9528 95.28%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.9000 90.00%
BSEP inhibitior - 0.9562 95.62%
P-glycoprotein inhibitior - 0.9829 98.29%
P-glycoprotein substrate - 0.8545 85.45%
CYP3A4 substrate - 0.8325 83.25%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate + 0.4370 43.70%
CYP3A4 inhibition - 0.9615 96.15%
CYP2C9 inhibition - 0.9512 95.12%
CYP2C19 inhibition - 0.9384 93.84%
CYP2D6 inhibition - 0.9541 95.41%
CYP1A2 inhibition - 0.8633 86.33%
CYP2C8 inhibition - 0.9906 99.06%
CYP inhibitory promiscuity - 0.9690 96.90%
UGT catelyzed - 0.5000 50.00%
Carcinogenicity (binary) - 0.6900 69.00%
Carcinogenicity (trinary) Non-required 0.7333 73.33%
Eye corrosion + 0.9912 99.12%
Eye irritation + 0.9917 99.17%
Skin irritation + 0.7350 73.50%
Skin corrosion + 0.6375 63.75%
Ames mutagenesis - 0.8500 85.00%
Human Ether-a-go-go-Related Gene inhibition - 0.6911 69.11%
Micronuclear - 0.9800 98.00%
Hepatotoxicity + 0.5337 53.37%
skin sensitisation - 0.7561 75.61%
Respiratory toxicity + 0.7111 71.11%
Reproductive toxicity - 0.9333 93.33%
Mitochondrial toxicity + 0.8750 87.50%
Nephrotoxicity + 0.5959 59.59%
Acute Oral Toxicity (c) III 0.8481 84.81%
Estrogen receptor binding - 0.9383 93.83%
Androgen receptor binding - 0.9380 93.80%
Thyroid receptor binding - 0.8891 88.91%
Glucocorticoid receptor binding - 0.9194 91.94%
Aromatase binding - 0.8565 85.65%
PPAR gamma - 0.9189 91.89%
Honey bee toxicity - 0.9628 96.28%
Biodegradation + 0.8500 85.00%
Crustacea aquatic toxicity - 1.0000 100.00%
Fish aquatic toxicity - 0.9854 98.54%

Targets

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Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 83.70% 96.09%
CHEMBL3392948 Q9NP59 Solute carrier family 40 member 1 81.51% 95.00%

Plants that contains it

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Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
Crepis capillaris

Cross-Links

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PubChem 8113
LOTUS LTS0021100
wikiData Q418437