AromaDb: A Database of Plant's Aroma Molecules

1,4-Butanedicarboxylic acid Details

: IUPAC Name
Adipicacid
:Chemical Class
Acid
:CAS Registry Number
124-04-9
:Description

:Fragrance Type
soure

Physical and Chemical properties

PUBCHEM ID196
Molecular Weight (mg/mol)146.146
Molecular FormulaC6H10O4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count3
IUPAC NameAdipicacid
Canonical SMILESO=C(O)CCCCC(=O)O
PUBCHEM IUPAC INCHIKEYWNLRTRBMVRJNCN-UHFFFAOYSA-N
Solubility Level5
Vapour Pressure-5.886

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA37.29
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP980.553
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDASingle-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD503.61844
Ocular IrritancyNone
Hepatotoxic#Prediction0
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionDegradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards None
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 124-04-9 SLC22A6 Homo sapiens adipic acid inhibits the reaction [SLC22A6 protein results in increased susceptibility to [mercuric oxide co-treated with Acetylcysteine]] affects^cotreatment|decreases^reaction|increases^response to substance 12606766
2 124-04-9 SLC22A6 Homo sapiens adipic acid inhibits the reaction [SLC22A6 protein results in increased susceptibility to [mercuric oxide co-treated with Acetylcysteine]] affects^cotreatment|decreases^reaction|increases^response to substance 12606766
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 124-04-9 1,4-Butanedicarboxylic acid

Compound Image


2D Structure

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