Ethylamine
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Basic Info
| Common Name | Ethylamine(F05269) |
| 2D Structure | |
| Description | Ethylamine is a uremic toxin. Uremic toxins can be subdivided into three major groups based upon their chemical and physical characteristics: 1) small, water-soluble, non-protein-bound compounds, such as urea; 2) small, lipid-soluble and/or protein-bound compounds, such as the phenols and 3) larger so-called middle-molecules, such as beta2-microglobulin. Chronic exposure of uremic toxins can lead to a number of conditions including renal damage, chronic kidney disease and cardiovascular disease. |
| FRCD ID | F05269 |
| CAS Number | 75-04-7 |
| PubChem CID | 6341 |
| Formula | C2H7N |
| IUPAC Name | ethanamine |
| InChI Key | QUSNBJAOOMFDIB-UHFFFAOYSA-N |
| InChI | InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3 |
| Canonical SMILES | CCN |
| Isomeric SMILES | CCN |
| Wikipedia | Ethylamine |
| Synonyms |
Ethyl amine
Ethanamine
ETHYLAMINE
Monoethylamine
Aminoethane
75-04-7
1-Aminoethane
Aethylamine
Etilamina
Ethylamine solution
|
| Classifies |
Predicted: Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Primary amines |
| Direct Parent | Monoalkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organopnictogen compound - Hydrocarbon derivative - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 45.085 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 2.8 |
| Monoisotopic Mass | 45.058 |
| Exact Mass | 45.058 |
| XLogP | -0.3 |
| Formal Charge | 0 |
| Heavy Atom Count | 3 |
| 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+ | 0.9364 |
| Human Intestinal Absorption | HIA+ | 0.9959 |
| Caco-2 Permeability | Caco2+ | 0.7310 |
| P-glycoprotein Substrate | Non-substrate | 0.8039 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9707 |
| Non-inhibitor | 0.9456 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8441 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.9241 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8724 |
| CYP450 2D6 Substrate | Non-substrate | 0.7114 |
| CYP450 3A4 Substrate | Non-substrate | 0.8232 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7335 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8411 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9403 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9440 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9515 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8529 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9189 |
| Non-inhibitor | 0.9160 | |
| AMES Toxicity | Non AMES toxic | 0.9684 |
| Carcinogens | Carcinogens | 0.7496 |
| Fish Toxicity | Low FHMT | 0.8654 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7861 |
| Honey Bee Toxicity | High HBT | 0.6414 |
| Biodegradation | Ready biodegradable | 0.7687 |
| Acute Oral Toxicity | II | 0.7478 |
| Carcinogenicity (Three-class) | Non-required | 0.5371 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.6949 | LogS |
| Caco-2 Permeability | 1.2446 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0834 | LD50, mol/kg |
| Fish Toxicity | 3.5154 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0518 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Waste grape skins: evaluation of safety aspects for the production of functional powders and extracts for the food sector. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2016 Jul | 27295010 |
| The regulation of K- and L-cell activity by GLUT2 and the calcium-sensing receptor CasR in rat small intestine. | J Physiol | 2012 Jun 15 | 22495587 |
| Biogenic amines in natural ciders. | J Food Prot | 2006 Dec | 17186671 |
| (R)-(+)-palasonin, a cantharidin-related plant toxin, also occurs in insect hemolymph and tissues. | J Chem Ecol | 2002 Jul | 12199498 |
| Cloning and characterization of the cDNA for lycopene beta-cyclase from tomato reveals decrease in its expression during fruit ripening. | Plant Mol Biol | 1996 Feb | 8624411 |
| Dose-response studies in carcinogenesis by nitroso-N-methyl-N-(2-phenyl)ethylamine in rats and the effects of deuterium substitution. | Food Chem Toxicol | 1982 Aug | 6890018 |
Targets
- General Function:
- Sodium-independent organic anion transmembrane transporter activity
- Specific Function:
- Plays an important role in the excretion/detoxification of endogenous and exogenous organic anions, especially from the brain and kidney. Involved in the transport basolateral of steviol, fexofenadine. Transports benzylpenicillin (PCG), estrone-3-sulfate (E1S), cimetidine (CMD), 2,4-dichloro-phenoxyacetate (2,4-D), p-amino-hippurate (PAH), acyclovir (ACV) and ochratoxin (OTA).
- Gene Name:
- SLC22A8
- Uniprot ID:
- Q8TCC7
- Molecular Weight:
- 59855.585 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Vitamin d binding
- Specific Function:
- May have weak glycosidase activity towards glucuronylated steroids. However, it lacks essential active site Glu residues at positions 239 and 872, suggesting it may be inactive as a glycosidase in vivo. May be involved in the regulation of calcium and phosphorus homeostasis by inhibiting the synthesis of active vitamin D (By similarity). Essential factor for the specific interaction between FGF23 and FGFR1 (By similarity).The Klotho peptide generated by cleavage of the membrane-bound isoform may be an anti-aging circulating hormone which would extend life span by inhibiting insulin/IGF1 signaling.
- Gene Name:
- KL
- Uniprot ID:
- Q9UEF7
- Molecular Weight:
- 116179.815 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]
- General Function:
- Superoxide-generating nadph oxidase activity
- Specific Function:
- Constitutive NADPH oxidase which generates superoxide intracellularly upon formation of a complex with CYBA/p22phox. Regulates signaling cascades probably through phosphatases inhibition. May function as an oxygen sensor regulating the KCNK3/TASK-1 potassium channel and HIF1A activity. May regulate insulin signaling cascade. May play a role in apoptosis, bone resorption and lipolysaccharide-mediated activation of NFKB. May produce superoxide in the nucleus and play a role in regulating gene expression upon cell stimulation. Isoform 3 is not functional. Isoform 5 and isoform 6 display reduced activity.Isoform 4: Involved in redox signaling in vascular cells. Constitutively and NADPH-dependently generates reactive oxygen species (ROS). Modulates the nuclear activation of ERK1/2 and the ELK1 transcription factor, and is capable of inducing nuclear DNA damage. Displays an increased activity relative to isoform 1.
- Gene Name:
- NOX4
- Uniprot ID:
- Q9NPH5
- Molecular Weight:
- 66930.995 Da
References
- Schulz AM, Terne C, Jankowski V, Cohen G, Schaefer M, Boehringer F, Tepel M, Kunkel D, Zidek W, Jankowski J: Modulation of NADPH oxidase activity by known uraemic retention solutes. Eur J Clin Invest. 2014 Aug;44(8):802-11. doi: 10.1111/eci.12297. [25041433 ]