AromaDb: A Database of Plant's Aroma Molecules

2-nitroethanol Details

: IUPAC Name
2-nitroethanol
:Chemical Class
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID12252
Molecular Weight (mg/mol)91.066
Molecular FormulaC2H5NO3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count1
Rotatable Bond Count
IUPAC Name2-nitroethanol
Canonical SMILESO=N(=O)CCO
PUBCHEM IUPAC INCHIKEYInChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2
Solubility Level
Vapour Pressure

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA
BBB Level
Absorption Level
EXT PPB#Prediction
AlogP98
EXT CYP2D6#Prediction

Toxicological Information

Mouse Female FDA
Mouse Male FDA
Rat Female FDA
Rat Male FDA
Ames Prediction
Developmental / Reproductive Toxicity
Rat Oral LD50
Ocular Irritancy
Hepatotoxic#Prediction
Effected Human Genes

Ecological Information

Aerobic Biodegradability Prediction

Hazard(s) Identification

Physical hazardsnot classified
Health hazards
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)

Plant Variety and Essential oils

Serial No.Plant NameVariety NameEssential OilCompound Percentage
1 Wild carrot Daucus carota essential oil

Compound Image


2D Structure

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(External database - ChemAxon)