AromaDb: A Database of Plant's Aroma Molecules

4-Acetylanisole Details

: IUPAC Name
Acetanisole
:Chemical Class
:CAS Registry Number
100-06-1
:Description

:Fragrance Type
vanillic, balsamic

Physical and Chemical properties

PUBCHEM ID7476
Molecular Weight (mg/mol)150.179
Molecular FormulaC9H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC NameAcetanisole
Canonical SMILESCOc1ccc(C(C)=O)cc1
PUBCHEM IUPAC INCHIKEYNTPLXRHDUXRPNE-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-2.082

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA34.14
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.553
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.477872
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Mild
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 100-06-1 CXCL8 Homo sapiens 4-acetylanisole results in increased expression of CXCL8 mRNA increases^expression 21920952
2 100-06-1 CXCL8 Homo sapiens 4-acetylanisole results in increased expression of CXCL8 mRNA increases^expression 21920952
3 100-06-1 HMOX1 Homo sapiens 4-acetylanisole results in increased expression of HMOX1 mRNA increases^expression 26244607
4 100-06-1 HMOX1 Homo sapiens 4-acetylanisole results in increased expression of HMOX1 mRNA increases^expression 26244607
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 100-06-1 4-Acetylanisole

Compound Image


2D Structure

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