DIETHYLENETRIAMINE
General Information
| Mainterm | DIETHYLENETRIAMINE |
| Doc Type | NUL |
| CAS Reg.No.(or other ID) | 111-40-0 |
| Regnum |
175.105 175.300 176.170 176.180 177.1200 176.210 173.20 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8111 |
| IUPAC Name | N'-(2-aminoethyl)ethane-1,2-diamine |
| InChI | InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 |
| InChI Key | RPNUMPOLZDHAAY-UHFFFAOYSA-N |
| Canonical SMILES | C(CNCCN)N |
| Molecular Formula | C4H13N3 |
| Wikipedia | diethylenetriamine |
From Pubchem
Computed 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 |
| CACTVS Substructure Key Fingerprint | A A A D c c B j A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A H A A Q A A A A A A D B A A Q A A A L A A A A A A A A A A A A A A A A A A A A A A I A I A A A A Q A A A A A A Q A A A A E A C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 64.1 |
| Monoisotopic Mass | 103.111 |
| Exact Mass | 103.111 |
| XLogP3 | None |
| XLogP3-AA | -2.1 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
ADMET Predicted Profile --- Classification
| 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 |
From admetSAR
ADMET Predicted Profile --- Regression
| 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 |
From admetSAR
Toxicity Profile
| Route of Exposure | |
|---|---|
| Mechanism of Toxicity | |
| Metabolism | |
| Toxicity Values | |
| Lethal Dose | |
| Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
| Minimum Risk Level | |
| Health Effects | |
| Treatment | |
| Reference |
|
From T3DB
Taxonomic Classification
| 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. |
From ClassyFire
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 ]
From T3DB