Glutaral
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Basic Info
| Common Name | Glutaral(F05546) |
| 2D Structure | |
| Description | Glutaral is used as an antimicrobial agent in sugar mills and as a fixing agent in the immobilisation of glucose isomerase enzyme preparations for use in the manufacture of high fructose corn syrup A polymerized isomer of glutaraldehyde known as polycycloglutaracetal is a fertilizer for aquatic plants. It is claimed that it provides a bioavailable source of carbon for higher plants that is not available to algae. Though not marketed as such due to federal regulations, the biocidal effect of glutaraldehyde kills most algae at concentrations of 0.5 - 5.0 ppm. These levels are not harmful to most aquatic fauna and flora. Adverse reactions have been observed by some aquarists at these concentrations in some aquatic mosses, liverworts, and vascular plants. Glutaraldehyde is a colorless liquid with a pungent odor used to disinfect medical and dental equipment. It is also used for industrial water treatment and as a chemical preservative. Glutaraldehyde is an oily liquid at room temperature (density 1.06 g/mL), and miscible with water, alcohol, and benzene. It is used as a tissue fixative in electron microscopy. It is employed as an embalming fluid, is a component of leather tanning solutions, and occurs as an intermediate in the production of certain industrial chemicals. Glutaraldehyde is frequently used in biochemistry applications as an amine-reactive homobifunctional crosslinker. The oligomeric state of proteins can be examined through this application. However, it is toxic, causing severe eye, nose, throat and lung irritation, along with headaches, drowsiness and dizziness. It is a main source of occupational asthma among health care providers. Glutaral has been shown to exhibit antibiotic function (A7907). Glutaral belongs to the family of Aldehydes. These are organic compounds containing the aldehyde functional group. |
| FRCD ID | F05546 |
| CAS Number | 111-30-8 |
| PubChem CID | 3485 |
| Formula | C5H8O2 |
| IUPAC Name | pentanedial |
| InChI Key | SXRSQZLOMIGNAQ-UHFFFAOYSA-N |
| InChI | InChI=1S/C5H8O2/c6-4-2-1-3-5-7/h4-5H,1-3H2 |
| Canonical SMILES | C(CC=O)CC=O |
| Isomeric SMILES | C(CC=O)CC=O |
| Wikipedia | Glutaral |
| Synonyms |
Glutaric aldehyde
glutaraldehyde
Pentanedial
Glutaral
111-30-8
Glutaric dialdehyde
Cidex
Glutardialdehyde
1,5-Pentanedial
Sonacide
|
| Classifies |
Predicted: Pesticide
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Alpha-hydrogen aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alpha-hydrogen aldehyde - Organic oxide - Hydrocarbon derivative - Short-chain aldehyde - Aliphatic acyclic compound |
| 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. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 100.117 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 51.1 |
| Monoisotopic Mass | 100.052 |
| Exact Mass | 100.052 |
| XLogP | -0.5 |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9831 |
| Human Intestinal Absorption | HIA+ | 0.9602 |
| Caco-2 Permeability | Caco2+ | 0.7255 |
| P-glycoprotein Substrate | Non-substrate | 0.8655 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9149 |
| Non-inhibitor | 0.9383 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8941 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7159 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8442 |
| CYP450 2D6 Substrate | Non-substrate | 0.8961 |
| CYP450 3A4 Substrate | Non-substrate | 0.7843 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7545 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9166 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9633 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9441 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9683 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9402 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8250 |
| Non-inhibitor | 0.9762 | |
| AMES Toxicity | AMES toxic | 0.9036 |
| Carcinogens | Carcinogens | 0.5089 |
| Fish Toxicity | Low FHMT | 0.8258 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7006 |
| Honey Bee Toxicity | High HBT | 0.7075 |
| Biodegradation | Ready biodegradable | 0.8831 |
| Acute Oral Toxicity | II | 0.7631 |
| Carcinogenicity (Three-class) | Non-required | 0.7212 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.0250 | LogS |
| Caco-2 Permeability | 1.3965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2416 | LD50, mol/kg |
| Fish Toxicity | 0.9602 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7043 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| An ITO-based point-of-care colorimetric immunosensor for ochratoxin A detection. | Talanta | 2018 Oct 1 | 30029418 |
| An ultrasensitive hollow-silica-based biosensor for pathogenic Escherichia coliDNA detection. | Anal Bioanal Chem | 2018 Mar | 29504083 |
| STP Position Paper: Recommended Best Practices for Sampling, Processing, andAnalysis of the Peripheral Nervous System (Nerves and Somatic and AutonomicGanglia) during Nonclinical Toxicity Studies. | Toxicol Pathol | 2018 Jun | 29787347 |
| Evaluation of different saccharides and chitin as eco-friendly additive toimprove the magnetic cross-linked enzyme aggregates (CLEAs) activities. | Int J Biol Macromol | 2018 Jul 20 | 30009910 |
| The effects of titanium dioxide nanoparticles on ultrastructure of zebrafishtestis (Danio rerio). | Micron | 2017 Sep | 28486138 |
| Fabrication of an ultrafine fish gelatin nanofibrous web from an aqueous solutionby electrospinning. | Int J Biol Macromol | 2017 Sep | 28455252 |
| Preparation and evaluation of BSA-based hydrosol nanoparticles cross-linked with genipin for oral administration of poorly water-soluble curcumin. | Int J Biol Macromol | 2017 Nov | 28647524 |
| Improvement of the Stabilization and Activity of Protocatechuate 3,4-Dioxygenase Isolated from Rhizobium sp. LMB-1 and Immobilized on Fe3O4 Nanoparticles. | Appl Biochem Biotechnol | 2017 Nov | 28516418 |
| Immobilization of a Cutinase from Fusarium oxysporum and Application in PineappleFlavor Synthesis. | J Agric Food Chem | 2017 May 3 | 28403608 |
| Characterization and immobilization of arylsulfatase on modified magneticnanoparticles for desulfation of agar. | Int J Biol Macromol | 2017 Jan | 27746358 |
| Effective synthesis of theaflavin-3,3'-digallate withepigallocatechin-3-O-gallate and epicatechin gallate as substrates by usingimmobilized pear polyphenol oxidase. | Int J Biol Macromol | 2017 Jan | 27780760 |
| A high sensitive visible light-driven photoelectrochemical aptasensor for shrimp allergen tropomyosin detection using graphitic carbon nitride-TiO2 nanocomposite. | Biosens Bioelectron | 2017 Dec 15 | 28667837 |
| A Third Generation Glucose Biosensor Based on Cellobiose DehydrogenaseImmobilized on a Glassy Carbon Electrode Decorated with Electrodeposited GoldNanoparticles: Characterization and Application in Human Saliva. | Sensors (Basel) | 2017 Aug 18 | 28820469 |
| Highly sensitive microcantilever-based immunosensor for the detection ofcarbofuran in soil and vegetable samples. | Food Chem | 2017 Aug 15 | 28372196 |
| Reduced susceptibilities to biocides and resistance to antibiotics infood-associated bacteria following exposure to quaternary ammonium compounds. | J Appl Microbiol | 2016 Nov | 27481186 |
| Immobilization of horseradish peroxidase on β-cyclodextrin-capped silvernanoparticles: Its future aspects in biosensor application. | Prep Biochem Biotechnol | 2016 May 18 | 25830286 |
| Selective dispersive solid phase extraction-chromatography tandem massspectrometry based on aptamer-functionalized UiO-66-NH2 for determination ofpolychlorinated biphenyls. | J Chromatogr A | 2016 May 13 | 27083256 |
| Colorimetric aptasensing of ochratoxin A using Au@Fe3O4 nanoparticles as signal indicator and magnetic separator. | Biosens Bioelectron | 2016 Mar 15 | 26583358 |
| Antioxidant films based on cross-linked methyl cellulose and native Chilean berryfor food packaging applications. | Carbohydr Polym | 2016 Jan 20 | 26572446 |
| Hydrolysis of whey lactose by immobilized β-galactosidase in a bioreactor with a spirally wound membrane. | Int J Biol Macromol | 2016 Jan | 26586589 |
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Steroid hormone receptors are ligand-activated transcription factors that regulate eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Transcription factor activity is modulated by bound coactivator and corepressor proteins. Transcription activation is down-regulated by NR0B2. Activated, but not phosphorylated, by HIPK3 and ZIPK/DAPK3.
- Gene Name:
- AR
- Uniprot ID:
- P10275
- Molecular Weight:
- 98987.9 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear receptor that binds and is activated by variety of endogenous and xenobiotic compounds. Transcription factor that activates the transcription of multiple genes involved in the metabolism and secretion of potentially harmful xenobiotics, drugs and endogenous compounds. Activated by the antibiotic rifampicin and various plant metabolites, such as hyperforin, guggulipid, colupulone, and isoflavones. Response to specific ligands is species-specific. Activated by naturally occurring steroids, such as pregnenolone and progesterone. Binds to a response element in the promoters of the CYP3A4 and ABCB1/MDR1 genes.
- Gene Name:
- NR1I2
- Uniprot ID:
- O75469
- Molecular Weight:
- 49761.245 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
- General Function:
- Temperature-gated cation channel activity
- Specific Function:
- Receptor-activated non-selective cation channel involved in detection of pain and possibly also in cold perception and inner ear function (PubMed:25389312, PubMed:25855297). Has a central role in the pain response to endogenous inflammatory mediators and to a diverse array of volatile irritants, such as mustard oil, cinnamaldehyde, garlic and acrolein, an irritant from tears gas and vehicule exhaust fumes (PubMed:25389312, PubMed:20547126). Is also activated by menthol (in vitro)(PubMed:25389312). Acts also as a ionotropic cannabinoid receptor by being activated by delta(9)-tetrahydrocannabinol (THC), the psychoactive component of marijuana (PubMed:25389312). May be a component for the mechanosensitive transduction channel of hair cells in inner ear, thereby participating in the perception of sounds. Probably operated by a phosphatidylinositol second messenger system (By similarity).
- Gene Name:
- TRPA1
- Uniprot ID:
- O75762
- Molecular Weight:
- 127499.88 Da
References
- Nilius B, Prenen J, Owsianik G: Irritating channels: the case of TRPA1. J Physiol. 2011 Apr 1;589(Pt 7):1543-9. doi: 10.1113/jphysiol.2010.200717. Epub 2010 Nov 15. [21078588 ]