ETHYL NITRITE
General Information
| Mainterm | ETHYL NITRITE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 109-95-5 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8026 |
| IUPAC Name | ethyl nitrite |
| InChI | InChI=1S/C2H5NO2/c1-2-5-3-4/h2H2,1H3 |
| InChI Key | QQZWEECEMNQSTG-UHFFFAOYSA-N |
| Canonical SMILES | CCON=O |
| Molecular Formula | C2H5NO2 |
| Wikipedia | ethyl nitrite |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 75.067 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Complexity | 28.8 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B C M 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 G g A E A A A A A A C g g A I C A A A A Q A A B A A A A A Q 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 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 | 38.7 |
| Monoisotopic Mass | 75.032 |
| Exact Mass | 75.032 |
| XLogP3 | None |
| XLogP3-AA | 0.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9609 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.5213 |
| P-glycoprotein Substrate | Non-substrate | 0.7989 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8317 |
| Non-inhibitor | 0.9733 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8436 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6043 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.8459 |
| CYP450 3A4 Substrate | Non-substrate | 0.6278 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6375 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8101 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9120 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7903 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9734 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7973 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7510 |
| Non-inhibitor | 0.9450 | |
| AMES Toxicity | AMES toxic | 0.7836 |
| Carcinogens | Carcinogens | 0.8387 |
| Fish Toxicity | Low FHMT | 0.8597 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9248 |
| Honey Bee Toxicity | High HBT | 0.7670 |
| Biodegradation | Ready biodegradable | 0.9694 |
| Acute Oral Toxicity | II | 0.8017 |
| Carcinogenicity (Three-class) | Warning | 0.5336 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.3849 | LogS |
| Caco-2 Permeability | 1.2581 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.7130 | LD50, mol/kg |
| Fish Toxicity | 2.3939 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.1651 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic nitrogen compounds |
| Class | Organonitrogen compounds |
| Subclass | Organic nitroso compounds |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Organic O-nitroso compounds |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Organic o-nitroso compound - Alkyl nitrite - Organic nitrite - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O. |
From ClassyFire