Diethylenetriamine
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Basic Info
| Common Name | Diethylenetriamine(F05596) |
| 2D Structure | |
| Description | Constituent of ion-exchange resins for use in food processing, e.g. in the production of grapefruit juice Diethylenetriamine (DETA) is a colourless hygroscopic liquid, soluble in water and hydrocarbons. Diethylenetriamine is an analogue of diethylene glycol. It has similar chemical behavior as ethylene diamine and has similar uses. It is a weak base and its aqueous solution is alkaline. It is used in oil industry, as a solvent for sulfur and extraction of acid gas. Diethylenetriamine has been shown to exhibit diuretic function (A7930). Diethylenetriamine belongs to the family of Polyamines. These are compounds containing more than one amine group. |
| FRCD ID | F05596 |
| CAS Number | 111-40-0 |
| PubChem CID | 8111 |
| Formula | C4H13N3 |
| IUPAC Name | N'-(2-aminoethyl)ethane-1,2-diamine |
| InChI Key | RPNUMPOLZDHAAY-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 |
| Canonical SMILES | C(CNCCN)N |
| Isomeric SMILES | C(CNCCN)N |
| Wikipedia | Diethylenetriamine |
| Synonyms |
Epicure T
DIETHYLENETRIAMINE
111-40-0
Bis(2-aminoethyl)amine
2,2'-Diaminodiethylamine
Diethylene triamine
Barsamide 115
Ancamine DETA
1,4,7-Triazaheptane
2,2'-Iminodiethylamine
|
| Classifies |
Predicted: Veterinary Drug
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Amines |
| Intermediate Tree Nodes | Secondary amines |
| Direct Parent | Dialkylamines |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary aliphatic amine - Organopnictogen compound - Hydrocarbon derivative - Primary amine - Primary aliphatic amine - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as dialkylamines. These are organic compounds containing a dialkylamine group, characterized by two alkyl groups bonded to the amino nitrogen. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 103.169 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Complexity | 26.1 |
| Monoisotopic Mass | 103.111 |
| Exact Mass | 103.111 |
| XLogP | -2.1 |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.6684 |
| Human Intestinal Absorption | HIA+ | 0.7736 |
| Caco-2 Permeability | Caco2+ | 0.6905 |
| P-glycoprotein Substrate | Substrate | 0.6300 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9576 |
| Non-inhibitor | 0.9307 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6753 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8849 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.9125 |
| CYP450 2D6 Substrate | Non-substrate | 0.5846 |
| CYP450 3A4 Substrate | Non-substrate | 0.8482 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8571 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9162 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9611 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8959 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9750 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9608 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6023 |
| Non-inhibitor | 0.8191 | |
| AMES Toxicity | AMES toxic | 0.9107 |
| Carcinogens | Non-carcinogens | 0.5328 |
| Fish Toxicity | High FHMT | 0.5000 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7860 |
| Honey Bee Toxicity | Low HBT | 0.6080 |
| Biodegradation | Not ready biodegradable | 0.7808 |
| Acute Oral Toxicity | III | 0.8436 |
| Carcinogenicity (Three-class) | Non-required | 0.6425 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1088 | LogS |
| Caco-2 Permeability | 0.6916 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9487 | LD50, mol/kg |
| Fish Toxicity | 2.3228 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3540 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Adsorption of mercury ions from wastewater by a hyperbranched and multi-functionalized dendrimer modified mixed-oxides nanoparticles. | J Colloid Interface Sci | 2017 Nov 1 | 28582722 |
| Capillary electrophoresis inductively coupled plasma mass spectrometry combined with metal tag for ultrasensitively determining trace saxitoxin in seafood. | Electrophoresis | 2017 Feb | 27862045 |
| Gd(3+)-DTPA-Meglumine-Anionic Linear Globular Dendrimer G1: Novel Nanosized Low Toxic Tumor Molecular MR Imaging Agent. | ISRN Pharm | 2013 | 23533819 |
| Acrolein consumption exacerbates myocardial ischemic injury and blocks nitric oxide-induced PKCepsilon signaling and cardioprotection. | J Mol Cell Cardiol | 2008 Jun | 18468618 |
| Effects of dissolved organic matter on toxicity and bioavailability of copper for lettuce sprouts. | Environ Int | 2005 May | 15788200 |
| Gadolinium-HU-308-incorporated micelles | 2004 | 21542549 | |
| Fluorescence polarization immunoassays for metal ions. | Comb Chem High Throughput Screen | 2003 May | 12678703 |
| Soil and plant selenium at a reclaimed uranium mine. | J Environ Qual | 2002 Sep-Oct | 12371169 |
| Comparative acute and chronic toxicity of diethylenetriamine pentaacetic acid (DTPA) and ferric-complexed DTPA to Daphnia carinata. | Arch Environ Contam Toxicol | 1996 Nov | 8975814 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3.
- Gene Name:
- AR
- Uniprot ID:
- P10275
- Molecular Weight:
- 98987.9 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 ]