Dimethylethanolamine
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Basic Info
| Common Name | Dimethylethanolamine(F05543) |
| 2D Structure | |
| Description | Dimethylethanolamine is used as a food additive [EAFUS] ("EAFUS: Everything Added to Food in the United States. [http://www.eafus.com/]"). Dimethylethanolamine belongs to the family of Alkylamines. These are organic compounds containing an alkylamine group. |
| FRCD ID | F05543 |
| CAS Number | 108-01-0 |
| PubChem CID | 7902 |
| Formula | C4H11NO |
| IUPAC Name | 2-(dimethylamino)ethanol |
| InChI Key | UEEJHVSXFDXPFK-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3 |
| Canonical SMILES | CN(C)CCO |
| Isomeric SMILES | CN(C)CCO |
| Synonyms |
Dimethylaminoethanol
2-(Dimethylamino)ethanol
N,N-Dimethylethanolamine
Deanol
108-01-0
Dimethylethanolamine
Norcholine
2-DIMETHYLAMINOETHANOL
DMAE
DMEA
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Alkanolamines |
| Direct Parent | 1,2-aminoalcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 89.138 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 28.7 |
| Monoisotopic Mass | 89.084 |
| Exact Mass | 89.084 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9382 |
| Human Intestinal Absorption | HIA+ | 0.9541 |
| Caco-2 Permeability | Caco2+ | 0.8530 |
| P-glycoprotein Substrate | Non-substrate | 0.5230 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9573 |
| Non-inhibitor | 0.9722 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6842 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8570 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7858 |
| CYP450 2D6 Substrate | Substrate | 0.5225 |
| CYP450 3A4 Substrate | Non-substrate | 0.6086 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8378 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9519 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9246 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9621 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9921 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9930 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7308 |
| Non-inhibitor | 0.8661 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5166 |
| Fish Toxicity | Low FHMT | 0.8383 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 1.0000 |
| Honey Bee Toxicity | Low HBT | 0.5886 |
| Biodegradation | Not ready biodegradable | 0.5257 |
| Acute Oral Toxicity | III | 0.8225 |
| Carcinogenicity (Three-class) | Non-required | 0.7731 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6022 | LogS |
| Caco-2 Permeability | 1.3286 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6805 | LD50, mol/kg |
| Fish Toxicity | 2.7885 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.3753 | pIGC50, ug/L |
Targets
- General Function:
- Ubiquitin protein ligase binding
- Specific Function:
- Functions as a master transcriptional regulator of the adaptive response to hypoxia. Under hypoxic conditions, activates the transcription of over 40 genes, including erythropoietin, glucose transporters, glycolytic enzymes, vascular endothelial growth factor, HILPDA, and other genes whose protein products increase oxygen delivery or facilitate metabolic adaptation to hypoxia. Plays an essential role in embryonic vascularization, tumor angiogenesis and pathophysiology of ischemic disease. Binds to core DNA sequence 5'-[AG]CGTG-3' within the hypoxia response element (HRE) of target gene promoters. Activation requires recruitment of transcriptional coactivators such as CREBPB and EP300. Activity is enhanced by interaction with both, NCOA1 or NCOA2. Interaction with redox regulatory protein APEX seems to activate CTAD and potentiates activation by NCOA1 and CREBBP. Involved in the axonal distribution and transport of mitochondria in neurons during hypoxia.
- Gene Name:
- HIF1A
- Uniprot ID:
- Q16665
- Molecular Weight:
- 92669.595 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]