This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Aminoethyl nitrate
- DrugBank Accession Number
- DB13585
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Aminoethyl nitrate (DB13585)
- Weight
- Average: 106.081
Monoisotopic: 106.037842061 - Chemical Formula
- C2H6N2O3
- Synonyms
- 2-aminoethyl nitrate
- Aminoethyl nitrate
- Itramin
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
- Not Available
- 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
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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
Products
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Ingredient UNII CAS InChI Key Itramin tosylate W9H0R50KY0 13445-63-1 HPPBBWMYZVALRK-UHFFFAOYSA-N
Categories
- ATC Codes
- C01DX01 — Itramin tosilate
- C01DX — Other vasodilators used in cardiac diseases
- C01D — VASODILATORS USED IN CARDIAC DISEASES
- C01 — CARDIAC THERAPY
- C — CARDIOVASCULAR SYSTEM
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as alkyl nitrates. These are organic compounds containing a nitrate that is O-linked to an alkyl group.
- Kingdom
- Organic compounds
- Super Class
- Organic oxygen compounds
- Class
- Organic oxoanionic compounds
- Sub Class
- Organic nitrates
- Direct Parent
- Alkyl nitrates
- Alternative Parents
- Organic nitro compounds / Organic nitric acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aliphatic acyclic compound / Alkyl nitrate / Allyl-type 1,3-dipolar organic compound / Amine / Hydrocarbon derivative / Organic 1,3-dipolar compound / Organic nitric acid or derivatives / Organic nitro compound / Organic nitrogen compound / Organic oxide
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- S1IA7R2J48
- CAS number
- 646-02-6
- InChI Key
- KZTZJUQNSSLNAG-UHFFFAOYSA-N
- InChI
- InChI=1S/C2H6N2O3/c3-1-2-7-4(5)6/h1-3H2
- IUPAC Name
- 2-aminoethyl nitrate
- SMILES
- NCCO[N+]([O-])=O
References
- General References
- Not Available
- External Links
- ChemSpider
- 24220
- ChEBI
- 136001
- ChEMBL
- CHEMBL609980
- ZINC
- ZINC000004214825
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 6.37 mg/mL ALOGPS logP -1.3 ALOGPS logP -0.62 Chemaxon logS -1.2 ALOGPS pKa (Strongest Basic) 9.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 78.39 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 21.9 m3·mol-1 Chemaxon Polarizability 8.88 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-001i-9000000000-54c50350b229c67c7ff0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 114.3791859 predictedDarkChem Lite v0.1.0 [M-H]- 117.642746 predictedDeepCCS 1.0 (2019) [M+H]+ 115.7653859 predictedDarkChem Lite v0.1.0 [M+H]+ 119.663635 predictedDeepCCS 1.0 (2019) [M+Na]+ 114.9227859 predictedDarkChem Lite v0.1.0 [M+Na]+ 128.33919 predictedDeepCCS 1.0 (2019)
Drug created at June 23, 2017 20:44 / Updated at February 21, 2021 18:54