ETHYLENIMINE
General Information
| Mainterm | ETHYLENIMINE |
| CAS Reg.No.(or other ID) | 151-56-4 |
| Regnum |
176.170 176.180 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 9033 |
| IUPAC Name | aziridine |
| InChI | InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2 |
| InChI Key | NOWKCMXCCJGMRR-UHFFFAOYSA-N |
| Canonical SMILES | C1CN1 |
| Molecular Formula | C2H5N |
| Wikipedia | aziridine |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 43.069 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 10.3 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C A A A A A A A A A A A A A A A A F g 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 A A A A A A A A A A A A E 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 = = |
| Topological Polar Surface Area | 21.9 |
| Monoisotopic Mass | 43.042 |
| Exact Mass | 43.042 |
| Compound Is Canonicalized | True |
| 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 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9798 |
| Human Intestinal Absorption | HIA+ | 0.9915 |
| Caco-2 Permeability | Caco2+ | 0.7167 |
| P-glycoprotein Substrate | Non-substrate | 0.7196 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9831 |
| Non-inhibitor | 0.9875 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7245 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.8411 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8761 |
| CYP450 2D6 Substrate | Non-substrate | 0.7280 |
| CYP450 3A4 Substrate | Non-substrate | 0.7956 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7211 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8414 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8697 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8749 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9832 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9277 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8751 |
| Non-inhibitor | 0.9316 | |
| AMES Toxicity | AMES toxic | 0.9106 |
| Carcinogens | Non-carcinogens | 0.7943 |
| Fish Toxicity | Low FHMT | 0.9884 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9131 |
| Honey Bee Toxicity | High HBT | 0.5198 |
| Biodegradation | Ready biodegradable | 0.8027 |
| Acute Oral Toxicity | I | 0.7805 |
| Carcinogenicity (Three-class) | Non-required | 0.5565 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7547 | LogS |
| Caco-2 Permeability | 1.8897 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.4266 | LD50, mol/kg |
| Fish Toxicity | 3.0519 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7660 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organoheterocyclic compounds |
| Class | Aziridines |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Aziridines |
| Alternative Parents | |
| Molecular Framework | Aliphatic heteromonocyclic compounds |
| Substituents | Azacycle - Secondary amine - Secondary aliphatic amine - Aziridine - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Amine - Aliphatic heteromonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aziridines. These are organic compounds containing a saturated three-member heterocycle with one amino group and two methylene groups. |
From ClassyFire