AromaDb: A Database of Plant's Aroma Molecules

1-Docosanol Details

: IUPAC Name
docosan-1-ol
:Chemical Class
Alcohol
:CAS Registry Number
661-19-8
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12620
Molecular Weight (mg/mol)326.6
Molecular FormulaC22H46O
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count20
IUPAC Namedocosan-1-ol
Canonical SMILESCCCCCCCCCCCCCCCCCCCCCCO
PUBCHEM IUPAC INCHIKEYNOPFSRXAKWQILS-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-6.788

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA20.2
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP989.182
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDANon-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD5014.7521 g/kg_body_weight
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human Genes

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
1 661-19-8
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 661-19-8 1-Docosanol

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Psyllium, isabgol or isabhghula Niharika Plantago ovata Niharika essential oil

Compound Image


2D Structure

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(External database - ChemAxon)