AromaDb: A Database of Plant's Aroma Molecules

Musk Ambrette Details

: IUPAC Name
1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
:Chemical Class
:CAS Registry Number
83-66-9
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID6753
Molecular Weight (mg/mol)268.266
Molecular FormulaC12H16N2O5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
IUPAC Name1-tert-butyl-2-methoxy-4-methyl-3,5-dinitrobenzene
Canonical SMILESCOc1c(C(C)(C)C)cc(N(=O)=O)c(C)c1N(=O)=O
PUBCHEM IUPAC INCHIKEYSUAUILGSCPYJCS-UHFFFAOYSA-N
Solubility Level2
Vapour Pressure-4.239

Absorption and Metabolism information

XLOGP3 AA3.6
CACTVS TPSA101
BBB Level3
Absorption Level0
EXT PPB#Prediction1
AlogP983.488
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 ToxicityToxic
Rat Oral LD500.197537 g/kg_body_weight
Ocular IrritancyMild
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

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
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 83-66-9 Musk Ambrette

Compound Image


2D Structure

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