AromaDb: A Database of Plant's Aroma Molecules

1,4-Diazine Details

: IUPAC Name
Pyrazine
:Chemical Class
:CAS Registry Number
290-37-9
:Description

Pyrazine is a diazine that is benzene in which the carbon atoms at positions 1 and 4 have been replaced by nitrogen atoms. It has a role as a Daphnia magna metabolite. It is a member of pyrazines and a diazine.

:Fragrance Type
corn-like

Physical and Chemical properties

PUBCHEM ID9261
Molecular Weight (mg/mol)80.09
Molecular FormulaC4H4N2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count7
IUPAC NamePyrazine
Canonical SMILESc1cnccn1
PUBCHEM IUPAC INCHIKEYKYQCOXFCLRTKLS-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure1.044

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA93.06
BBB Level4
Absorption Level2
EXT PPB#Prediction0
AlogP98-0.472
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 ToxicityToxic
Rat Oral LD500.706011
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
1 290-37-9
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 290-37-9 1,4-Diazine

Compound Image


2D Structure

Download




Download Sdf File Download PDB File Download MOL File
View Similar Structures