Cyclohexane

Basic Info

Common NameCyclohexane(F04839)
2D Structure
Description

Cyclohexane is found in kohlrabi. Diluent in colour additive mixtures for food use

Cyclohexane has been shown to exhibit beta-oxidant, anti-nociceptive and antibiotic functions (A7840, A7841, A7842).

Cyclohexane belongs to the family of Cycloalkanes. These are alkanes containing one or more rings of carbon atoms.

FRCD IDF04839
CAS Number110-82-7
PubChem CID8078
FormulaC6H12
IUPAC Name

cyclohexane

InChI Key

XDTMQSROBMDMFD-UHFFFAOYSA-N

InChI

InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2

Canonical SMILES

C1CCCCC1

Isomeric SMILES

C1CCCCC1

WikipediaCyclohexane
Synonyms
        
            Hexanaphthene
        
            CYCLOHEXANE
        
            Hexamethylene
        
            110-82-7
        
            Hexahydrobenzene
        
            Cyclohexan
        
            Cykloheksan
        
            Cicloesano
        
            Cyclohexaan
        
            Benzene, hexahydro-
Classifies
                

                  
                    Predicted: Plant Toxin
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassHydrocarbons
ClassSaturated hydrocarbons
SubclassCycloalkanes
Intermediate Tree NodesNot available
Direct ParentCycloalkanes
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsCycloalkane - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as cycloalkanes. These are saturated monocyclic hydrocarbons (with or without side chains).

Properties

Property NameProperty Value
Molecular Weight84.162
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count0
Complexity15.5
Monoisotopic Mass84.094
Exact Mass84.094
XLogP3.4
Formal Charge0
Heavy Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

ADMET

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.9612
Human Intestinal AbsorptionHIA+0.9869
Caco-2 PermeabilityCaco2+0.8164
P-glycoprotein SubstrateNon-substrate0.8284
P-glycoprotein InhibitorNon-inhibitor0.9747
Non-inhibitor0.9602
Renal Organic Cation TransporterNon-inhibitor0.7927
Distribution
Subcellular localizationLysosome0.4443
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8532
CYP450 2D6 SubstrateNon-substrate0.8233
CYP450 3A4 SubstrateNon-substrate0.8092
CYP450 1A2 InhibitorNon-inhibitor0.8492
CYP450 2C9 InhibitorNon-inhibitor0.9374
CYP450 2D6 InhibitorNon-inhibitor0.9708
CYP450 2C19 InhibitorNon-inhibitor0.9589
CYP450 3A4 InhibitorNon-inhibitor0.9816
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8009
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8079
Non-inhibitor0.9477
AMES ToxicityNon AMES toxic0.9763
CarcinogensNon-carcinogens0.7151
Fish ToxicityHigh FHMT0.7423
Tetrahymena Pyriformis ToxicityHigh TPT0.9019
Honey Bee ToxicityHigh HBT0.7701
BiodegradationReady biodegradable0.5313
Acute Oral ToxicityIII0.4960
Carcinogenicity (Three-class)Warning0.4959
Model Value Unit
Absorption
Aqueous solubility-2.6220LogS
Caco-2 Permeability1.8482LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity1.3606LD50, mol/kg
Fish Toxicity0.7812pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.3907pIGC50, ug/L

References

TitleJournalDatePubmed ID
Fragilides K and L, New Briaranes from the Gorgonian Coral <i>Junceella fragilis</i>.Molecules2018 Jun 2229932137
Subacute Inhalation Toxicity of Cyclohexanone in B6C3F1 Mice.Toxicol Res2018 Jan29372001
A facile solvent mediated self-assembly silver nanoparticle mirror substrate for quantitatively improved surface enhanced Raman scattering.Analyst2017 Oct 2328937165
Cytotoxic and Antimicrobial Activities of Cantharellus cibarius Fr.(Cantarellaceae).J Med Food2017 Aug28613963
Evaluation of exposure to phthalate esters and DINCH in urine and nails from a Norwegian study population.Environ Res2016 Nov27466754
Simultaneous determination of seven anticoagulant rodenticides in agriculturalproducts by gel permeation chromatography and liquid chromatography-tandem massspectrometry.J Environ Sci Health B2016 Nov27428755
Analysis of pesticide residues in tobacco with online size exclusionchromatography with gas chromatography and tandem mass spectrometry.J Sep Sci2016 Jul27197809
Urinary toxicokinetics of di-(isononyl)-cyclohexane-1,2-dicarboxylate (DINCH(®)) in humans following single oral administration.Toxicol Lett2016 Apr 2526915627
Toxicity assessment of refill liquids for electronic cigarettes.Int J Environ Res Public Health2015 Apr 3025941845
Preparation of Immunotoxin Herceptin-Botulinum and Killing Effects on Two Breast Cancer Cell Lines.Asian Pac J Cancer Prev201526320483
Enzymatic synthesis of galacto-oligosaccharides in an organic-aqueous biphasicsystem by a novel β-galactosidase from a metagenomic library.J Agric Food Chem2012 Apr 1822443294
Fate of three insect growth regulators (IGR) insecticides (flufenoxuron,lufenuron and tebufenozide) in grapes following field application and through thewine-making process.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2011Feb21318916
Polycyclic aromatic hydrocarbons in Bangladeshi vegetables and fruits.Food Chem Toxicol2011 Jan21056073
Selective extraction of triazine herbicides based on a combination of membraneassisted solvent extraction and molecularly imprinted solid phase extraction.J Chromatogr A2011 Feb 421190688
Detection of benzimidazole carbamates and amino metabolites in liver by surfaceplasmon resonance-biosensor.Anal Chim Acta2011 Aug 2621742115
Multiresidue pesticide analysis of ginseng powders using acetonitrile- oracetone-based extraction, solid-phase extraction cleanup, and gaschromatography-mass spectrometry/selective ion monitoring (GC-MS/SIM) or -tandem mass spectrometry (GC-MS/MS).J Agric Food Chem2010 May 2620225896
Multiresidue method for pesticides and persistent organic pollutants (POPs) inmilk and cream using comprehensive two-dimensional capillary gaschromatography-time-of-flight mass spectrometry.J Agric Food Chem2010 May 1220441225
Pesticide multiresidue analysis of peanuts using automated gel permeationchromatography clean-up/gas chromatography-mass spectrometry.Food Addit Contam Part A Chem Anal Control Expo Risk Assess2009Mar19680906
[Determination of pesticide residues in fugu, eel and prawn using gaschromatography-mass spectrometry with gel permeation chromatographic clean-up].Se Pu2009 Sep20073207
An immunomagnetic PCR signal amplification assay for sensitive detection of Staphylococcus aureus enterotoxins in foods.J Food Prot2009 Dec20003736

Targets

Target Details

Trypsin-1

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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [17139284 ]