AromaDb: A Database of Plant's Aroma Molecules

Trimethylindoline Details

: IUPAC Name
1,2,2-trimethyl-3H-indole
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID22266808
Molecular Weight (mg/mol)161.243
Molecular FormulaC11H15N
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count1
Rotatable Bond Count0
IUPAC Name1,2,2-trimethyl-3H-indole
Canonical SMILESCN2c1ccccc1CC2(C)C
PUBCHEM IUPAC INCHIKEYMCIDGHHVKNZHRD-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-1.896

Absorption and Metabolism information

XLOGP3 AA2.7
CACTVS TPSA3.2
BBB Level1
Absorption Level0
EXT PPB#Prediction1
AlogP982.649
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.261614 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 None
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 Trimethylindoline

Compound Image


2D Structure

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