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Undecanal

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Overview

Structure
DrugBank ID
DB04093
Type
Small Molecule
US Approved
NO
Other Approved
NO
Patents
0
Indicated Conditions
0
Clinical Trials
Phase 0
0
Phase 1
0
Phase 2
0
Phase 3
0
Phase 4
0

Identification

Generic Name
Undecanal
DrugBank Accession Number
DB04093
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 170.2918
Monoisotopic: 170.167065326
Chemical Formula
C11H22O
Synonyms
  • n-Undecanal
  • Undecanal
  • Undecanaldehyde
  • Undecyl aldehyde
  • Undecylaldehyde
  • Undecylic aldehyde
External IDs
  • FEMA NO. 3092
  • NSC-22578
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

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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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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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 medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Medium-chain aldehydes
Alternative Parents
Alpha-hydrogen aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Hydrocarbon derivative / Medium-chain aldehyde / Organic oxide
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
fatty aldehyde (CHEBI:46202) / Fatty aldehydes (LMFA06000064)
Affected organisms
Not Available

Chemical Identifiers

UNII
B6P0A9PSHN
CAS number
112-44-7
InChI Key
KMPQYAYAQWNLME-UHFFFAOYSA-N
InChI
InChI=1S/C11H22O/c1-2-3-4-5-6-7-8-9-10-11-12/h11H,2-10H2,1H3
IUPAC Name
undecanal
SMILES
[H]C(=O)CCCCCCCCCC

References

Synthesis Reference

Dieter Reinehr, Josef Pfeifer, "Substituted 11-amino-undeca-4,8-dienal and 11-amino-undecanal derivatives and processes for their preparation." U.S. Patent US4277621, issued February, 1963.

US4277621
General References
Not Available
Human Metabolome Database
HMDB0030941
PubChem Compound
8186
PubChem Substance
46505996
ChemSpider
7894
ChEBI
46202
ChEMBL
CHEMBL1236576
ZINC
ZINC000001595727
PDBe Ligand
UNA
Wikipedia
Undecanal
PDB Entries
1e02 / 1gt4

Clinical Trials

Clinical Trials
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PhaseStatusPurposeConditionsCountStart DateWhy Stopped100+ additional columns
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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 Solubility0.00201 mg/mLALOGPS
logP4.98ALOGPS
logP3.88Chemaxon
logS-4.9ALOGPS
pKa (Strongest Acidic)17.93Chemaxon
pKa (Strongest Basic)-6.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area17.07 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity53.15 m3·mol-1Chemaxon
Polarizability22.77 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9953
Blood Brain Barrier+0.9851
Caco-2 permeable+0.8562
P-glycoprotein substrateNon-substrate0.6717
P-glycoprotein inhibitor INon-inhibitor0.8894
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterNon-inhibitor0.8839
CYP450 2C9 substrateNon-substrate0.8205
CYP450 2D6 substrateNon-substrate0.8595
CYP450 3A4 substrateNon-substrate0.7271
CYP450 1A2 substrateInhibitor0.7096
CYP450 2C9 inhibitorNon-inhibitor0.9372
CYP450 2D6 inhibitorNon-inhibitor0.9645
CYP450 2C19 inhibitorNon-inhibitor0.9645
CYP450 3A4 inhibitorNon-inhibitor0.9876
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9015
Ames testNon AMES toxic0.9812
CarcinogenicityCarcinogens 0.5807
BiodegradationReady biodegradable0.7513
Rat acute toxicity1.5199 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8058
hERG inhibition (predictor II)Non-inhibitor0.8444
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-MSsplash10-00ds-9300000000-c3569944af589d82620e
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-2fcad3720d90d5be38ab
GC-MS Spectrum - EI-BGC-MSsplash10-052f-9000000000-0e1bd3711b82727e6689
Mass Spectrum (Electron Ionization)MSsplash10-052f-9000000000-bf7a71c1bd03239ab7a8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-61063c75f8293e2061bb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-05o1-9000000000-9d5f2d9faf0ff9d98621
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0900000000-90cb58ef3b8e9ae788c7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4l-9000000000-a8d7296f83304e45e969
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00r6-9200000000-318316d8aec7e83b9ac0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052f-9000000000-4d4854b34e570157d383
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
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]-153.8404461
predicted
DarkChem Lite v0.1.0
[M-H]-154.3103461
predicted
DarkChem Lite v0.1.0
[M-H]-153.7843461
predicted
DarkChem Lite v0.1.0
[M-H]-146.15073
predicted
DeepCCS 1.0 (2019)
[M+H]+154.6591461
predicted
DarkChem Lite v0.1.0
[M+H]+155.0704461
predicted
DarkChem Lite v0.1.0
[M+H]+155.1905461
predicted
DarkChem Lite v0.1.0
[M+H]+149.22444
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.2227461
predicted
DarkChem Lite v0.1.0
[M+Na]+154.2022461
predicted
DarkChem Lite v0.1.0
[M+Na]+154.1392461
predicted
DarkChem Lite v0.1.0
[M+Na]+158.41884
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52