AromaDb: A Database of Plant's Aroma Molecules

p-Cymene Details

: IUPAC Name
:Chemical Class
:CAS Registry Number
99-87-6
:Description

:Fragrance Type
caraway

Physical and Chemical properties

PUBCHEM ID7463
Molecular Weight (mg/mol)134.222
Molecular FormulaC10H14
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count5
IUPAC Name
Canonical SMILESCc1ccc(C(C)C)cc1
PUBCHEM IUPAC INCHIKEYHFPZCAJZSCWRBC-UHFFFAOYSA-N
Solubility Level3
Vapour Pressure0.055

Absorption and Metabolism information

XLOGP3 AANA
CACTVS TPSA26.3
BBB Level0
Absorption Level0
EXT PPB#Prediction1
AlogP983.51
EXT CYP2D6#Prediction0

Toxicological Information

Mouse Female FDANon-Carcinogen
Mouse Male FDAMulti-Carcinogen
Rat Female FDANon-Carcinogen
Rat Male FDAMulti-Carcinogen
Ames PredictionNon-Mutagen
Developmental / Reproductive ToxicityNon-Toxic
Rat Oral LD501.43138
Ocular IrritancyNone
Hepatotoxic#Prediction1
Effected Human GenesNA

Ecological Information

Aerobic Biodegradability PredictionNon-Degradable

Hazard(s) Identification

Physical hazardsnot classified
Health hazards Severe
Environmental hazardsnot classified
About Table Headings

Compound Biological Activity

Serial No.Cas No Gene SymbolOrganismInteraction Interaction ActionsPubMed Id
1 99-87-6 LDLR Ovis aries 4-cymene affects the activity of LDLR protein affects^activity 15663186
2 99-87-6 LDLR Ovis aries 4-cymene affects the activity of LDLR protein affects^activity 15663186
3 99-87-6 LDLR Ovis aries 4-cymene affects the activity of LDLR protein affects^activity 15663186
Serial No.Activity Name DetailsReferences (PubMed)Other details EPA (U.S)Clinical Trials (U.S. NIH)
1 99-87-6 p-Cymene

Compound Image


2D Structure

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