Eugenol

Basic Info

FADB-China IDC0463
Substance NameAnesthetic
Substance Chinese Name麻醉剂
Molecular NameEugenol
Molecular Chinese Name丁香酚
2D StructureNo image
CAS Number97-53-0
PubChem CID3314
FormulaC10H12O2
IUPAC Name2-methoxy-4-prop-2-enylphenol
InChI KeyRRAFCDWBNXTKKO-UHFFFAOYSA-N
InChIInChI=1S/C10H12O2/c1-3-4-8-5-6-9(11)10(7-8)12-2/h3,5-7,11H,1,4H2,2H3
Canonical SMILES

COC1=C(C=CC(=C1)CC=C)O

Isomeric SMILES

COC1=C(C=CC(=C1)CC=C)O

CFM-ID 3.0URL Link
Related linksPlanting/breeding, Transportation
Addition PurposesIncreased survival
Molecular Synonyms
        
            97-53-0
        
            4-Allyl-2-methoxyphenol
        
            Eugenic acid
        
            Allylguaiacol
        
            Caryophyllic acid
        
            P-Allylguaiacol
        
            P-Eugenol
        
            Eugenol
        
            4-Allylguaiacol
        
            2-Methoxy-4-prop-2-enylphenol
Data UploaderMinQing Cai
Update DateJul 25, 2019 20:46

Properties

Property NameProperty Value
Molecular Weight164.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
Complexity145
Monoisotopic Mass164.08372963
Exact Mass164.08372963
XLogP2
Formal Charge0
Heavy Atom Count12
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+0.8736
Human Intestinal AbsorptionHIA+0.9832
Caco-2 PermeabilityCaco2+0.8629
P-glycoprotein SubstrateNon-substrate0.6744
P-glycoprotein InhibitorNon-inhibitor0.6684
Non-inhibitor0.6287
Renal Organic Cation TransporterNon-inhibitor0.8418
Distribution
Subcellular localizationMitochondria0.7823
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7523
CYP450 2D6 SubstrateNon-substrate0.7857
CYP450 3A4 SubstrateNon-substrate0.6383
CYP450 1A2 InhibitorNon-inhibitor0.5507
CYP450 2C9 InhibitorNon-inhibitor0.8880
CYP450 2D6 InhibitorNon-inhibitor0.8828
CYP450 2C19 InhibitorNon-inhibitor0.5425
CYP450 3A4 InhibitorNon-inhibitor0.8310
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.5110
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionWeak inhibitor0.8355
Non-inhibitor0.9279
AMES ToxicityNon AMES toxic0.9265
CarcinogensNon-carcinogens0.8432
Fish ToxicityHigh FHMT0.9431
Tetrahymena Pyriformis ToxicityHigh TPT0.9663
Honey Bee ToxicityHigh HBT0.8095
BiodegradationNot ready biodegradable0.6080
Acute Oral ToxicityIII0.8605
Carcinogenicity (Three-class)Non-required0.5959

ADMET -- Regression

Model Value Unit
Aqueous solubility-1.9183LogS
Caco-2 Permeability1.4919LogPapp, cm/s
Rat Acute Toxicity1.9616LD50, mol/kg
Fish Toxicity0.8660pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.3846pIGC50, ug/L

Related Foods

FADB-China ID F0141
Food Image No Pictures
Food Name Aquatic products
Food Chinese Name 水产品
Food Type Processed food
References 浅析麻醉剂在水产品中的研究现状及措施

Potential Illegal Additives

ID Structure Name Source PubChem Link


No Image

4-Allyl-2,6-dimethoxyphenol		 

FRCD

Link


No Image

2-Methoxy-4-propylphenol		 

FRCD

Link


No Image

Methyl eugenol		 

OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, HPV EPA Chemicals, ToxinDB, T3DB

Link


No Image

Elemicin		 

ToxinDB

Link


No Image

2-Methoxy-4-Propylphenol		 

FRCD

Link


No Image

4-Ethyl-2-Methoxyphenol		 

FRCD

Link


No Image

4-Allyl-2,6-Dimethoxyphenol		 

FRCD

Link


No Image

Methyleugenol		 

OpenFoodTox, ToxCast & Tox21 Chemicals, IARC Carcinogens Group 2B, HPV EPA Chemicals, ToxinDB, T3DB

Link


No Image

4-ETHYLGUAIACOL		 

FRCD

Link


No Image

4-Ethyl guaiacol		 

FRCD

Link


No Image

Eugenyl formate		 

FRCD

Link


No Image

Eugenyl Formate		 

FRCD

Link

References

TitleDOI/PubMed/ISSN
浅析麻醉剂在水产品中的研究现状及措施