AromaDb: A Database of Plant's Aroma Molecules

Isocyanatomethylbenzene Details

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

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID76639
Molecular Weight (mg/mol)133.147
Molecular FormulaC8H7NO
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
IUPAC Nameisocyanatomethylbenzene
Canonical SMILESO=C=NCc1ccccc1
PUBCHEM IUPAC INCHIKEYYDNLNVZZTACNJX-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure-0.55

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA29.4
BBB Level2
Absorption Level0
EXT PPB#Prediction0
AlogP981.697
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDAMulti-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD500.384968 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
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
1
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 Isocyanatomethylbenzene

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Vetiver, Khus Kesari Vetiveria zizanoides Kesari essential oil

Compound Image


2D Structure

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(External database - ChemAxon)