AromaDb: A Database of Plant's Aroma Molecules

Vanillic Acid Details

: IUPAC Name
4-hydroxy-3-methoxybenzoic acid
:Chemical Class
Acid
:CAS Registry Number
121-34-6
:Description

:Fragrance Type
vanilla

Physical and Chemical properties

PUBCHEM ID8468
Molecular Weight (mg/mol)168.147
Molecular FormulaC8H8O4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
IUPAC Name4-hydroxy-3-methoxybenzoic acid
Canonical SMILESCOc1cc(C(=O)O)ccc1O
PUBCHEM IUPAC INCHIKEYWKOLLVMJNQIZCI-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-4.731

Absorption and Metabolism information

XLOGP3 AA
CACTVS TPSA66.8
BBB Level3
Absorption Level0
EXT PPB#Prediction0
AlogP981.201
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityToxic
Rat Oral LD502.27741 g/kg_body_weight
Ocular IrritancySevere
Hepatotoxic#Prediction0
Effected Human Genes

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
1 121-34-6 ADRB1 Cavia KMUP 880602 binds to and results in decreased activity of ADRB1 protein affects^binding|decreases^activity 12021574
2 121-34-6 ADRB2 Cavia KMUP 880602 binds to and results in decreased activity of ADRB2 protein affects^binding|decreases^activity 12021574
3 121-34-6 GGT1 Rattus norvegicus kutkin inhibits the reaction [Cadmium results in increased activity of GGT1 protein] decreases^reaction|increases^activity 17165624
4 121-34-6 GPT Rattus norvegicus kutkin inhibits the reaction [Cadmium results in increased activity of GPT protein] decreases^reaction|increases^activity 17165624
5 121-34-6 CASP3 Rattus norvegicus Vanillic Acid inhibits the reaction [Isoproterenol results in increased expression of CASP3 mRNA] decreases^reaction|increases^expression 25794854
6 121-34-6 CASP8 Rattus norvegicus Vanillic Acid inhibits the reaction [Isoproterenol results in increased expression of CASP8 mRNA] decreases^reaction|increases^expression 25794854
7 121-34-6 CASP9 Rattus norvegicus Vanillic Acid inhibits the reaction [Isoproterenol results in increased expression of CASP9 mRNA] decreases^reaction|increases^expression 25794854
8 121-34-6 FAS Rattus norvegicus Vanillic Acid inhibits the reaction [Isoproterenol results in increased expression of FAS mRNA] decreases^reaction|increases^expression 25794854
9 121-34-6 MIR122 Homo sapiens Vanillic Acid results in decreased expression of MIR122 mRNA decreases^expression 24165878
10 121-34-6 NOS3 Homo sapiens Vanillic Acid results in increased expression of NOS3 mRNA increases^expression 15740983
11 121-34-6 OLFR73 Mus musculus Vanillic Acid analog binds to and results in increased activity of OLFR73 protein affects^binding|increases^activity 21142015
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 121-34-6 Vanillic Acid

Compound Image


2D Structure

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