AromaDb: A Database of Plant's Aroma Molecules

Benzoic Acid Details

: IUPAC Name
benzoic acid
:Chemical Class
Acid
:CAS Registry Number
65-85-0
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID243
Molecular Weight (mg/mol)122.121
Molecular FormulaC7H6O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Namebenzoic acid
Canonical SMILESO=C(O)c1ccccc1
PUBCHEM IUPAC INCHIKEYWPYMKLBDIGXBTP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.995

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.459
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.53743 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

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 65-85-0
2 65-85-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 65-85-0 Benzoic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Scotch spearmint MCAS-2 Mentha X gracilis MCAS-2 essential oil
2 Mulethi Mishri Glucyrrhiza glabra mulethi essential oil

Compound Image


2D Structure

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(External database - ChemAxon)