AromaDb: A Database of Plant's Aroma Molecules

Heneicosene Details

: IUPAC Name
henicos-1-ene
:Chemical Class
Alkane
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID3015374
Molecular Weight (mg/mol)294.558
Molecular FormulaC21H42
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count0
Rotatable Bond Count18
IUPAC Namehenicos-1-ene
Canonical SMILESC=CCCCCCCCCCCCCCCCCCCC
PUBCHEM IUPAC INCHIKEYJTOGFHAZQVDOAO-UHFFFAOYSA-N
Solubility Level1
Vapour Pressure-5.335

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA0
BBB Level4
Absorption Level3
EXT PPB#Prediction1
AlogP989.561
EXT CYP2D6#Prediction1

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD506.85345 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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Heneicosene

Compound Image


2D Structure

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(External database - ChemAxon)