Basic Info

Common Name2-Cyclohexylethanol(F06359)
2D Structure
FRCD IDF06359
CAS Number4442-79-9
PubChem CID20508
FormulaC8H16O
IUPAC Name

2-cyclohexylethanol

InChI Key

QJQZRLXDLORINA-UHFFFAOYSA-N

InChI

InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2

Canonical SMILES

C1CCC(CC1)CCO

Isomeric SMILES

C1CCC(CC1)CCO

Wikipedia2-Cyclohexylethanol
Synonyms
        
            Hexahydrophenylethyl alcohol
        
            2-Cyclohexylethanol
        
            4442-79-9
        
            CYCLOHEXANEETHANOL
        
            Cyclohexylethanol
        
            Cyclohexylethyl alcohol
        
            2-Cyclohexylethan-1-Ol
        
            Ethanol, 2-cyclohexyl-
        
            UNII-653AOK9PUO
        
            (2-Hydroxyethyl)cyclohexane
        
Classifies
                

                  
                    Food Additive
                  

                
        
Update DateNov 13, 2018 17:07

Chemical Taxonomy

KingdomOrganic compounds
SuperclassOrganic oxygen compounds
ClassOrganooxygen compounds
SubclassAlcohols and polyols
Intermediate Tree NodesNot available
Direct ParentPrimary alcohols
Alternative Parents
Molecular FrameworkAliphatic homomonocyclic compounds
SubstituentsHydrocarbon derivative - Primary alcohol - Aliphatic homomonocyclic compound
DescriptionThis compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl).

Properties

Property NameProperty Value
Molecular Weight128.215
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count2
Complexity65
Monoisotopic Mass128.12
Exact Mass128.12
XLogP2.6
Formal Charge0
Heavy Atom Count9
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+0.9518
Human Intestinal AbsorptionHIA+0.9681
Caco-2 PermeabilityCaco2+0.6864
P-glycoprotein SubstrateNon-substrate0.7781
P-glycoprotein InhibitorNon-inhibitor0.9594
Non-inhibitor0.9271
Renal Organic Cation TransporterNon-inhibitor0.7702
Distribution
Subcellular localizationLysosome0.4700
Metabolism
CYP450 2C9 SubstrateNon-substrate0.8066
CYP450 2D6 SubstrateNon-substrate0.8609
CYP450 3A4 SubstrateNon-substrate0.7844
CYP450 1A2 InhibitorNon-inhibitor0.8468
CYP450 2C9 InhibitorNon-inhibitor0.8841
CYP450 2D6 InhibitorNon-inhibitor0.9497
CYP450 2C19 InhibitorNon-inhibitor0.9290
CYP450 3A4 InhibitorNon-inhibitor0.9326
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.8770
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.7320
Non-inhibitor0.8933
AMES ToxicityNon AMES toxic0.9270
CarcinogensNon-carcinogens0.7552
Fish ToxicityLow FHMT0.5636
Tetrahymena Pyriformis ToxicityHigh TPT0.5115
Honey Bee ToxicityHigh HBT0.7240
BiodegradationReady biodegradable0.7387
Acute Oral ToxicityIII0.8432
Carcinogenicity (Three-class)Non-required0.7014

Model Value Unit
Absorption
Aqueous solubility-1.1756LogS
Caco-2 Permeability1.6122LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.1035LD50, mol/kg
Fish Toxicity2.1817pLC50, mg/L
Tetrahymena Pyriformis Toxicity-0.6080pIGC50, ug/L