AromaDb: A Database of Plant's Aroma Molecules

2-Azanaphthalene Details

: IUPAC Name
Isoquinoline
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type
herbaceous

Physical and Chemical properties

PUBCHEM ID8405
Molecular Weight (mg/mol)129.162
Molecular FormulaC10H16O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC NameIsoquinoline
Canonical SMILESC/C1=C(O)/C(=O)[C@H](C(C)C)CC1
PUBCHEM IUPAC INCHIKEYQSIMLPCPCXVYDD-QMMMGPOBSA-N
Solubility Level3
Vapour Pressure-1.75

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level1
Absorption Level0
EXT PPB#Prediction0
AlogP981.587
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionMutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.598887
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human GenesNA

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
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 2-Azanaphthalene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Henna Lawsonia inermis essential oil

Compound Image


2D Structure

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(External database - ChemAxon)