AromaDb: A Database of Plant's Aroma Molecules

Behenic Acid Details

: IUPAC Name
docosanoic acid
:Chemical Class
Acid
:CAS Registry Number
112-85-6
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID8215
Molecular Weight (mg/mol)340.584
Molecular FormulaC22H44O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count20
IUPAC Namedocosanoic acid
Canonical SMILESCCCCCCCCCCCCCCCCCCCCCC(=O)O
PUBCHEM IUPAC INCHIKEYUKMSUNONTOPOIO-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA37.3
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP989.13
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 ToxicityNon-Toxic
Rat Oral LD5015.4239 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

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

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 112-85-6 NA NA NA NA NA
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 112-85-6 Behenic Acid

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Cymbopogon Cymbopogon nardus essential oil

Compound Image


2D Structure

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(External database - ChemAxon)