Hexane
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Basic Info
| Common Name | Hexane(F04646) |
| 2D Structure | |
| Description | Hexane is found in citrus. Hexane is an extraction solvent used in food production Present in volatile fractions of various plant species e.g. apples, orange juice, guava fruit, roasted filberts, porcini (Boletus edulis), shiitake (Lentinus edodes), heated sweet potato and sage. Also present in scallops Hexane has been shown to exhibit hepatoprotective, antibiotic, anti-nociceptive, anti-inflammatory and anti-microbial functions (A7812, A7813, A7814, A7815, A7816). Hexane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2. |
| FRCD ID | F04646 |
| CAS Number | 110-54-3 |
| PubChem CID | 8058 |
| Formula | C6H14 |
| IUPAC Name | hexane |
| InChI Key | VLKZOEOYAKHREP-UHFFFAOYSA-N |
| InChI | InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3 |
| Canonical SMILES | CCCCCC |
| Isomeric SMILES | CCCCCC |
| Wikipedia | Hexane |
| Synonyms |
HEXANE
n-Hexane
110-54-3
Esani
Skellysolve B
Gettysolve-B
Hexyl hydride
hexan
Dipropyl
Heksan
|
| Classifies |
Plant Toxin
Pollutant
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Hydrocarbons |
| Class | Saturated hydrocarbons |
| Subclass | Alkanes |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Alkanes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic alkane - Alkane - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.178 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 3 |
| Complexity | 12 |
| Monoisotopic Mass | 86.11 |
| Exact Mass | 86.11 |
| XLogP | 3.9 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9861 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8324 |
| P-glycoprotein Substrate | Non-substrate | 0.6733 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9136 |
| Non-inhibitor | 0.8647 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8920 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5774 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8362 |
| CYP450 2D6 Substrate | Non-substrate | 0.7703 |
| CYP450 3A4 Substrate | Non-substrate | 0.7155 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6163 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9361 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9302 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9464 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9870 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7973 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9026 |
| Non-inhibitor | 0.8340 | |
| AMES Toxicity | Non AMES toxic | 0.9950 |
| Carcinogens | Carcinogens | 0.6584 |
| Fish Toxicity | High FHMT | 0.8414 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9253 |
| Honey Bee Toxicity | High HBT | 0.7493 |
| Biodegradation | Ready biodegradable | 0.7562 |
| Acute Oral Toxicity | IV | 0.5031 |
| Carcinogenicity (Three-class) | Non-required | 0.5951 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9238 | LogS |
| Caco-2 Permeability | 1.5290 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3046 | LD50, mol/kg |
| Fish Toxicity | 0.5231 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4327 | pIGC50, ug/L |
References
| Title | Journal | Date | Pubmed ID |
|---|---|---|---|
| Protective and antioxidative effect of rubropunctatin against oxidative proteindamage induced by metal catalyzed reaction. | Int J Biol Macromol | 2018 Sep | 29730002 |
| Ultra-High-Performance Supercritical Fluid Chromatography as a Separation Tool for <i>Fusarium</i> Mycotoxins and Their Modified Forms. | J AOAC Int | 2018 May 1 | 28964272 |
| Multielement analysis of Zanthoxylum bungeanum Maxim. essential oil using ICP-MS/MS. | Anal Bioanal Chem | 2018 Jun | 29651525 |
| Determination of metoserpate, buquinolate, and diclofenac in pork, eggs, and milkusing liquid chromatography-tandem mass spectrometry. | Biomed Chromatogr | 2018 Jun | 29473195 |
| Enhanced Trifluralin Metabolism Can Confer Resistance in Lolium rigidum. | J Agric Food Chem | 2018 Jul 25 | 29965748 |
| Characterization of E 471 food emulsifiers by high-performance thin-layerchromatography-fluorescence detection. | J Chromatogr A | 2018 Jul 13 | 29752044 |
| Maximizing carotenoid extraction from microalgae used as food additives anddetermined by liquid chromatography (HPLC). | Food Chem | 2018 Aug 15 | 29622217 |
| [Determination of S-421 in Commercial Fish and Shellfish]. | Shokuhin Eiseigaku Zasshi | 2018 | 29743468 |
| Gas chromatography-tandem mass spectrometry multi-residual analysis ofcontaminants in Italian honey samples. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2017May | 28277179 |
| Quantitative analysis of veterinary drugs in bovine muscle and milk by liquidchromatography quadrupole time-of-flight mass spectrometry. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2017Jul | 28524783 |
| A facile solvent mediated self-assembly silver nanoparticle mirror substrate for quantitatively improved surface enhanced Raman scattering. | Analyst | 2017 Oct 23 | 28937165 |
| Evaluation of phenolic profile, enzyme inhibitory and antimicrobial activities ofNigella sativa L. seed extracts. | Bosn J Basic Med Sci | 2017 Nov 20 | 28590231 |
| Multiclass mycotoxin analysis in edible oils using a simple solvent extraction method and liquid chromatography with tandem mass spectrometry. | Food Addit Contam Part A Chem Anal Control Expo Risk Assess | 2017 Nov | 28783000 |
| Analysis of toldimfos in porcine muscle and bovine milk using liquidchromatography-triple quadrupole mass spectrometry. | Biomed Chromatogr | 2017 Nov | 28449378 |
| Punica granatum peel extracts: HPLC fractionation and LC MS analysis to questcompounds having activity against multidrug resistant bacteria. | BMC Complement Altern Med | 2017 May 3 | 28468660 |
| An LC-MS/MS method for the determination of antibiotic residues in distillersgrains. | J Chromatogr B Analyt Technol Biomed Life Sci | 2017 May 15 | 28415016 |
| Analysis of sulfonamides, tilmicosin and avermectins residues in typical animalmatrices with multi-plug filtration cleanup by liquid chromatography-tandem mass spectrometry detection. | J Chromatogr B Analyt Technol Biomed Life Sci | 2017 May 15 | 28410479 |
| A strategic approach for direct recovery and stabilization of Fusarium sp. ICTSAC1 cutinase from solid state fermented broth by carrier free cross-linkedenzyme aggregates. | Int J Biol Macromol | 2017 May | 28192137 |
| Pesticide contaminants in selected species of edible wild mushrooms from thenorth-eastern part of Poland. | J Environ Sci Health B | 2017 Mar 4 | 28121271 |
| Effect of Extraction Method on the Oxidative Stability of Camelina Seed OilStudied by Differential Scanning Calorimetry. | J Food Sci | 2017 Mar | 28182838 |
Targets
- General Function:
- Toxic substance binding
- Specific Function:
- Neurofilaments usually contain three intermediate filament proteins: L, M, and H which are involved in the maintenance of neuronal caliber. NF-H has an important function in mature axons that is not subserved by the two smaller NF proteins.
- Gene Name:
- NEFH
- Uniprot ID:
- P12036
- Molecular Weight:
- 112477.915 Da
- Mechanism of Action:
- One of the metabolites of hexane, 2,5-hexanedione, reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. This results in neurofilament cross-linking and loss of function, preventing axonal transport.
References
- Wikipedia. Methanol. Last Updated 19 May 2009. : http://en.wikipedia.org/wiki/Methanol
- General Function:
- Structural constituent of cytoskeleton
- Specific Function:
- Neurofilaments usually contain three intermediate filament proteins: L, M, and H which are involved in the maintenance of neuronal caliber.
- Gene Name:
- NEFL
- Uniprot ID:
- P07196
- Molecular Weight:
- 61515.95 Da
- Mechanism of Action:
- One of the metabolites of hexane, 2,5-hexanedione, reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. This results in neurofilament cross-linking and loss of function, preventing axonal transport.
References
- Wikipedia. Methanol. Last Updated 19 May 2009. : http://en.wikipedia.org/wiki/Methanol
- General Function:
- Structural constituent of cytoskeleton
- Specific Function:
- Neurofilaments usually contain three intermediate filament proteins: L, M, and H which are involved in the maintenance of neuronal caliber.
- Gene Name:
- NEFM
- Uniprot ID:
- P07197
- Molecular Weight:
- 102471.425 Da
- Mechanism of Action:
- One of the metabolites of hexane, 2,5-hexanedione, reacts with lysine side-chain amino groups in axonal cytoskeletal proteins to form pyrroles. This results in neurofilament cross-linking and loss of function, preventing axonal transport.
References
- Wikipedia. Methanol. Last Updated 19 May 2009. : http://en.wikipedia.org/wiki/Methanol
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form against all of these substrates.
- Gene Name:
- PRSS1
- Uniprot ID:
- P07477
- Molecular Weight:
- 26557.88 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Lipid binding
- Specific Function:
- Accelerates the intermembrane transfer of various glycolipids. Catalyzes the transfer of various glycosphingolipids between membranes but does not catalyze the transfer of phospholipids. May be involved in the intracellular translocation of glucosylceramides.
- Gene Name:
- GLTP
- Uniprot ID:
- Q9NZD2
- Molecular Weight:
- 23849.6 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]
- General Function:
- Structural constituent of myelin sheath
- Specific Function:
- The classic group of MBP isoforms (isoform 4-isoform 14) are with PLP the most abundant protein components of the myelin membrane in the CNS. They have a role in both its formation and stabilization. The smaller isoforms might have an important role in remyelination of denuded axons in multiple sclerosis. The non-classic group of MBP isoforms (isoform 1-isoform 3/Golli-MBPs) may preferentially have a role in the early developing brain long before myelination, maybe as components of transcriptional complexes, and may also be involved in signaling pathways in T-cells and neural cells. Differential splicing events combined with optional post-translational modifications give a wide spectrum of isomers, with each of them potentially having a specialized function. Induces T-cell proliferation.
- Gene Name:
- MBP
- Uniprot ID:
- P02686
- Molecular Weight:
- 33116.855 Da
- Mechanism of Action:
- One of the metabolites of hexane, 2,5-hexanedione, forms adducts with myelin basic protein. This disrupts the structural integrity of myelin, affecting its ability to protect the axon.
References
- Bale AS, Smothers CT, Woodward JJ: Inhibition of neuronal nicotinic acetylcholine receptors by the abused solvent, toluene. Br J Pharmacol. 2002 Oct;137(3):375-83. [12237258 ]