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 ID 76639
CAS Registry Number 0.0
Aroma Threshold 0.0
Molecular Weight (g/mol) 133.147
Molecular Formula C8H7NO
Hydrogen Bond Donor Count 0
Hydrogen Bond Acceptor Count 2
Rotatable Bond Count 2
IUPAC Name isocyanatomethylbenzene
Canonical SMILES O=C=NCc1ccccc1
PUBCHEM IUPAC INCHIKEY YDNLNVZZTACNJX-UHFFFAOYSA-N
Solubility Level 3
Vapour Pressure -0.55

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA 29.4
BBB Level 2
Absorption Level 0
EXT PPB#Prediction 0
AlogP98 1.697
EXT CYP2D6#Prediction 0

Toxicological Information

Mouse Female FDA Multi-Carcinogen
Mouse Male FDA Multi-Carcinogen
Rat Female FDA Multi-Carcinogen
Rat Male FDA Multi-Carcinogen
Ames Prediction Non-Mutagen
Developmental / Reproductive Toxicity Non-Toxic
Rat Oral LD50 0.384968 g/kg_body_weight
Ocular Irritancy Severe
Hepatotoxic#Prediction 0
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction Non-Degradable

Hazard(s) Identification

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

Compound Biological Activity

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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