Glutaral

Identification

Name
Glutaral
Accession Number
DB03266  (EXPT02681)
Type
Small Molecule
Groups
Experimental
Description

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.

Structure
Thumb
Synonyms
  • Glutaral
  • Pentanedial
External IDs
NSC-13392
Categories
UNII
T3C89M417N
CAS number
111-30-8
Weight
Average: 100.1158
Monoisotopic: 100.0524295
Chemical Formula
C5H8O2
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteraction
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

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0029599
KEGG Compound
C12518
PubChem Compound
3485
PubChem Substance
46505521
ChemSpider
3365
ChEBI
64276
ChEMBL
CHEMBL1235482
PharmGKB
PA449777
HET
PTD
Wikipedia
Glutaraldehyde
PDB Entries
1f8q / 1hqw / 1jw6 / 3kch / 3ugx / 4rg4 / 5wyd

Clinical Trials

Clinical Trials
Not Available

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)14.48ChemAxon
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-MSNot Available
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
13C NMR Spectrum1D NMRNot Applicable

Taxonomy

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
Alpha-hydrogen aldehyde / Organic oxide / Hydrocarbon derivative / Short-chain aldehyde / Aliphatic acyclic compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
dialdehyde (CHEBI:64276) / a small molecule (CPD-9052)

Drug created on June 13, 2005 07:24 / Updated on December 14, 2018 12:40