NAV

Nitrosoethane

Identification

Generic Name
Nitrosoethane
DrugBank Accession Number
DB02646
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 59.0672
Monoisotopic: 59.037113787
Chemical Formula
C2H5NO
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMyoglobinNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as c-nitroso compounds. These are nitroso compounds with he general formula RN=O, where R is an organic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Organic nitroso compounds
Direct Parent
C-nitroso compounds
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / C-nitroso compound / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic oxide / Organic oxygen compound / Organopnictogen compound / Propargyl-type 1,3-dipolar organic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
nitroso compound (CHEBI:50722)
Affected organisms
Not Available

Chemical Identifiers

UNII
EV3G0P128S
CAS number
925-91-7
InChI Key
IFYCAQIXDKZDTB-UHFFFAOYSA-N
InChI
InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3
IUPAC Name
nitrosoethane
SMILES
CCN=O

References

General References
Not Available
PubChem Compound
79124
PubChem Substance
46508090
ChemSpider
71455
ChEBI
50722
PDBe Ligand
NOE
PDB Entries
1npg / 4m4b / 6e03 / 8f9i

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility43.3 mg/mLALOGPS
logP0.5ALOGPS
logP0.32Chemaxon
logS-0.14ALOGPS
pKa (Strongest Acidic)17.84Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area29.43 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity14.59 m3·mol-1Chemaxon
Polarizability5.82 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9746
Caco-2 permeable+0.6037
P-glycoprotein substrateNon-substrate0.813
P-glycoprotein inhibitor INon-inhibitor0.8956
P-glycoprotein inhibitor IINon-inhibitor0.9803
Renal organic cation transporterNon-inhibitor0.8267
CYP450 2C9 substrateNon-substrate0.8885
CYP450 2D6 substrateNon-substrate0.8457
CYP450 3A4 substrateNon-substrate0.6876
CYP450 1A2 substrateNon-inhibitor0.6018
CYP450 2C9 inhibitorNon-inhibitor0.8796
CYP450 2D6 inhibitorNon-inhibitor0.8717
CYP450 2C19 inhibitorNon-inhibitor0.8284
CYP450 3A4 inhibitorNon-inhibitor0.9564
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8365
Ames testNon AMES toxic0.5534
CarcinogenicityCarcinogens 0.9077
BiodegradationReady biodegradable0.6866
Rat acute toxicity2.2733 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.701
hERG inhibition (predictor II)Non-inhibitor0.9365
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-004i-9000000000-c8febd8acb333f0c331e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01ox-9000000000-3e05169918065fd33207
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-223d377216af6f617130
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e2c03f7a45fc80a34915
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-20eba2236012c9284dd2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-0271c055bf8498a4cb72
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-8381d969be522fa203b7
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-96.0498091
predicted
DarkChem Lite v0.1.0
[M-H]-116.72464
predicted
DeepCCS 1.0 (2019)
[M+H]+98.4322091
predicted
DarkChem Lite v0.1.0
[M+H]+118.59587
predicted
DeepCCS 1.0 (2019)
[M+Na]+96.6145091
predicted
DarkChem Lite v0.1.0
[M+Na]+126.25979
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Myoglobin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Oxygen transporter activity
Specific Function
Serves as a reserve supply of oxygen and facilitates the movement of oxygen within muscles.
Gene Name
MB
Uniprot ID
P02144
Uniprot Name
Myoglobin
Molecular Weight
17183.725 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44