NAV

Glutaral

Identification

Generic Name
Glutaral
DrugBank Accession Number
DB03266
Background

One of the protein CROSS-LINKING REAGENTS that is used as a disinfectant for sterilization of heat-sensitive equipment and as a laboratory reagent, especially as a fixative.

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 100.1158
Monoisotopic: 100.0524295
Chemical Formula
C5H8O2
Synonyms
  • Glutaral
  • Pentanedial
External IDs
  • NSC-13392
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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

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.
DrugInteraction
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Calcium carbimideThe risk or severity of adverse effects can be increased when Calcium carbimide is combined with Glutaral.
DisulfiramThe risk or severity of adverse effects can be increased when Disulfiram is combined with Glutaral.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha-hydrogen aldehydes. These are aldehydes with the general formula HC(H)(R)C(=O)H, where R is an organyl group.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Alpha-hydrogen aldehydes
Alternative Parents
Short-chain aldehydes / Organic oxides / Hydrocarbon derivatives
Substituents
Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Hydrocarbon derivative / Organic oxide / Short-chain aldehyde
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dialdehyde (CHEBI:64276) / a small molecule (CPD-9052)
Affected organisms
Not Available

Chemical Identifiers

UNII
T3C89M417N
CAS number
111-30-8
InChI Key
SXRSQZLOMIGNAQ-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2
IUPAC Name
pentanedial
SMILES
O=CCCCC=O

References

General References
Not Available
Human Metabolome Database
HMDB0029599
KEGG Compound
C12518
PubChem Compound
3485
PubChem Substance
46505521
ChemSpider
3365
RxNav
4888
ChEBI
64276
ChEMBL
CHEMBL1235482
ZINC
ZINC000001729593
PharmGKB
PA449777
PDBe Ligand
PTD
Wikipedia
Glutaraldehyde
PDB Entries
1f8q / 1hqw / 1jw6 / 3kch / 3ugx / 4rg4 / 5wyd / 6hza / 6hzb / 6hzc …
show 9 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
3CompletedTreatmentRhinoconjunctivitis, Allergic1
2CompletedNot AvailableAllergic Rhinitis/Rhinoconjunctivitis +- Intermittent Asthma / Dose Finding Study / Sensitization Against Phleum Pratense Pollen1

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 Solubility64.0 mg/mLALOGPS
logP0.93ALOGPS
logP-0.27Chemaxon
logS-0.19ALOGPS
pKa (Strongest Acidic)17.24Chemaxon
pKa (Strongest Basic)-6.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area34.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity26.29 m3·mol-1Chemaxon
Polarizability10.33 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9602
Blood Brain Barrier+0.9831
Caco-2 permeable+0.7255
P-glycoprotein substrateNon-substrate0.8655
P-glycoprotein inhibitor INon-inhibitor0.9149
P-glycoprotein inhibitor IINon-inhibitor0.9383
Renal organic cation transporterNon-inhibitor0.8941
CYP450 2C9 substrateNon-substrate0.8442
CYP450 2D6 substrateNon-substrate0.8961
CYP450 3A4 substrateNon-substrate0.7843
CYP450 1A2 substrateNon-inhibitor0.7545
CYP450 2C9 inhibitorNon-inhibitor0.9166
CYP450 2D6 inhibitorNon-inhibitor0.9633
CYP450 2C19 inhibitorNon-inhibitor0.9441
CYP450 3A4 inhibitorNon-inhibitor0.9683
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9402
Ames testAMES toxic0.9036
CarcinogenicityCarcinogens 0.5089
BiodegradationReady biodegradable0.8831
Rat acute toxicity2.2416 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.825
hERG inhibition (predictor II)Non-inhibitor0.9762
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-MSsplash10-0ki6-9100000000-cfa97d859341d5a8a98c
GC-MS Spectrum - EI-BGC-MSsplash10-0006-9000000000-0a4ee2dd933655592450
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-01ri-9700000000-f57095cd51cc37e0d7a3
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-9500000000-dd92f21c1ce5119db510
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000i-9300000000-76b0fc068fee42644fc2
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-000j-9800000000-94fe793f87572c27bb9a
Mass Spectrum (Electron Ionization)MSsplash10-0006-9000000000-c4b5ba9226999878f5b6
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4ecf4f22757c64b1a549
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4j-9000000000-aa86998df104ecc00016
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03e9-9000000000-97b78fae00efab7c82ac
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-875f22e1e05f986a5e38
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-054o-9000000000-92942a5b3ffa36f45c95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-302127ed341d848bcb6a
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]-117.8188553
predicted
DarkChem Lite v0.1.0
[M-H]-117.7372553
predicted
DarkChem Lite v0.1.0
[M-H]-117.7094553
predicted
DarkChem Lite v0.1.0
[M-H]-126.12116
predicted
DeepCCS 1.0 (2019)
[M+H]+118.2129553
predicted
DarkChem Lite v0.1.0
[M+H]+119.0520553
predicted
DarkChem Lite v0.1.0
[M+H]+118.3688553
predicted
DarkChem Lite v0.1.0
[M+H]+128.04585
predicted
DeepCCS 1.0 (2019)
[M+Na]+118.2144553
predicted
DarkChem Lite v0.1.0
[M+Na]+118.2920553
predicted
DarkChem Lite v0.1.0
[M+Na]+118.1582553
predicted
DarkChem Lite v0.1.0
[M+Na]+136.01634
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51