2-propylbenzene-1,3-diol (CED0221809)

Record Information
Version1.0
Creation Date2026-08-25 11:01:25 UTC
Update Date2026-08-25 11:01:25 UTC
Accession NumberCHEM263759
Identification
Common Name2-propylbenzene-1,3-diol
ClassSmall Molecule
Description
2-propylbenzene-1,3-diol is an organic compound with the formula C9H12O2 and an average molecular weight of 152.19 g/mol. 2-propylbenzene-1,3-diol belongs to the phenylpropanes, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid substance has been identified in or released from two recorded sources: food, food processing and cookware (specifically processing meats), as well as electrical and electronic equipment auxiliary devices.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H12O2
Average Molecular Mass152.190 g/mol
Monoisotopic Mass152.084 g/mol
CAS Registry Number68146-94-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESNot Available
InChI IdentifierInChI=1S/C9H12O2/c1-2-4-7-8(10)5-3-6-9(7)11/h3,5-6,10-11H,2,4H2,1H3
InChI KeyXDCMHOFEBFTMNL-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2093.0Log mg/kg[1200:3700]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePolyunsaturated fatty acid lipoxygenase ALOX15P12530Oryctolagus cuniculusPredicted (SEA)3.81461
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)203.731
Click to view 3D structure1-phosphatidylinositol 4,5-bisphosphate phosphodiesterase gamma-1P08487Bos taurusPredicted (SEA)3.65891
Click to view 3D structureSarcoplasmic/endoplasmic reticulum calcium ATPase 3Q64518Mus musculusPredicted (SEA)9.809
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)311.553
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)393.995
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)504.074
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)295.983
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)287.419
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)422.799
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)450.825
Estrogen receptor structureClick to view 3D structureEstrogen receptorP03372HumansPredicted (SEA)102.839
Click to view 3D structureD(3) dopamine receptorP19020Rattus norvegicusPredicted (SEA)192.833
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)706.637
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)317.391
Replicase polyprotein 1ab structureClick to view 3D structureReplicase polyprotein 1abP0DTD1SARS-CoV-2Predicted (SEA)148.848
Click to view 3D structureD(2) dopamine receptorP20288Bos taurusPredicted (SEA)82.1309
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)362.077
Click to view 3D structureTyrosinaseO42713Agaricus bisporusPredicted (SEA)16.1926
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)389.246
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)581.923
Click to view 3D structure5-hydroxytryptamine receptor 2AP35363Mus musculusPredicted (SEA)34.4872
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)338.021
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)593.522
Click to view 3D structurePolyphenol oxidase 1Q00024Agaricus bisporusPredicted (SEA)1.55698
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available