AromaDb: A Database of Plant's Aroma Molecules

2,3-Butanedio Details

: IUPAC Name
(2R,3R)-butane-2,3-diol
:Chemical Class
Alcohol
:CAS Registry Number
:Description

:Fragrance Type

Physical and Chemical properties

PUBCHEM ID225936
Molecular Weight (mg/mol)90.121
Molecular FormulaC4H10O2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count1
IUPAC Name(2R,3R)-butane-2,3-diol
Canonical SMILESCC(O)C(C)O
PUBCHEM IUPAC INCHIKEYOWBTYPJTUOEWEK-QWWZWVQMSA-N
Solubility Level5
Vapour Pressure-0.64

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA40.5
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP98-0.143
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 LD502.78868 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction1
Effected Human Genes

Ecological Information

Aerobic Biodegradability PredictionDegradable

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 2,3-Butanedio

Compound Image


2D Structure

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