AromaDb: A Database of Plant's Aroma Molecules

Carboxybenzene Details

: IUPAC Name
Benzoicacid
:Chemical Class
:CAS Registry Number
65-85-0
:Description

:Fragrance Type
almond

Physical and Chemical properties

PUBCHEM ID243
Molecular Weight (mg/mol)122.125
Molecular FormulaC7H6O2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count1
Rotatable Bond Count1
IUPAC NameBenzoicacid
Canonical SMILESO=C(O)c1ccccc1
PUBCHEM IUPAC INCHIKEYWPYMKLBDIGXBTP-UHFFFAOYSA-N
Solubility Level4
Vapour Pressure-2.995

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA20.23
BBB Level2
Absorption Level0
EXT PPB#Prediction1
AlogP981.459
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDAMulti-Carcinogen
Mouse Male FDASingle-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDANon-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.53743
Ocular IrritancySevere
Hepatotoxic#Prediction1
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 65-85-0
2 65-85-0
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 65-85-0 Carboxybenzene

Compound Image


2D Structure

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