AromaDb: A Database of Plant's Aroma Molecules

Zonarene Details

: IUPAC Name
(1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
:Chemical Class
Sesquiterpene
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID 6428488
Molecular Weight (g/mol) 204.35
Molecular Formula C15H24
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 0
Rotatable Bond Count 1
IUPAC Name (1S)-1,6-dimethyl-4-propan-2-yl-1,2,3,7,8,8a-hexahydronaphthalene
Canonical SMILES CC1CCC(=C2C1CCC(=C2)C)C(C)C
PUBCHEM IUPAC INCHIKEY FIAKMTRUEKZMNO-NBFOIZRFSA-N
Solubility Level
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA 4.1
CACTVS TPSA 0
BBB Level 0
Absorption Level 1
EXT PPB#Prediction 1
AlogP98 4.939
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Multi-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Single-Carcinogen
Rat Male FDA Multi-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity
Rat Oral LD50 1.16861 g/kg_body_weight
Ocular Irritancy None
Hepatotoxic#Prediction 0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Non-Degradable

Hazard(s) Identification

Physical hazards not classified
Health hazards
Environmental hazards not classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteractionInteraction Actions PubMed Id
1
2
3
Serial No. Activity Name DetailsReferences (PubMed)Other details EPA (U.S) Clinical Trials (U.S. NIH)

Compound Image


2D Structure

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