AromaDb: A Database of Plant's Aroma Molecules

4-Methoxybenzoicacid Details

: IUPAC Name
4-Methoxybenzoicacid
:Chemical Class
:CAS Registry Number
105-13-5
:Description

:Fragrance Type
NA

Physical and Chemical properties

PUBCHEM ID7478
Molecular Weight (mg/mol)152.152
Molecular FormulaC8H10O2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count4
IUPAC Name4-Methoxybenzoicacid
Canonical SMILESCOc1ccc(CO)cc1
PUBCHEM IUPAC INCHIKEYMSHFRERJPWKJFX-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.116

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA35.53
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.443
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD500.839205
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 105-13-5
2 105-13-5
3 105-13-5
4 105-13-5
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 105-13-5 4-Methoxybenzoicacid

Compound Image


2D Structure

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