Propiophenone, 2'-hydroxy-5'-methoxy- (CED0175900)

Record Information
Version1.0
Creation Date2026-04-04 02:13:51 UTC
Update Date2026-08-17 23:50:02 UTC
SynCED IDCED0175900
Secondary Accession Numbers
  • CHEM070610
Identification
Common NamePropiophenone, 2'-hydroxy-5'-methoxy-
ClassSmall Molecule
Description
Propiophenone, 2'-hydroxy-5'-methoxy- is an organic compound with the formula C10H12O3 and an average molecular weight of 180.20 g/mol. Propiophenone, 2'-hydroxy-5'-methoxy- belongs to the carbonyl compounds, a subclass of organooxygen compounds within the organic compounds. This substance is found in or released from one recorded source: indoor air via air, dust, and atmospheric transport. The recorded exposure route for this compound is inhalation.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H12O3
Average Molecular Mass180.203 g/mol
Monoisotopic Mass180.079 g/mol
CAS Registry Number49710-99-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(=O)C1=C(O)C=CC(OC)=C1
InChI IdentifierInChI=1S/C10H12O3/c1-3-9(11)8-6-7(13-2)4-5-10(8)12/h4-6,12H,3H2,1-2H3
InChI KeyMLDZAGGFWSAWHF-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
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2590.0 Log mg/kg [1500:4600]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000019Indoor air?Indoor air can be a significant reservoir for synthetic chemical contaminants, which often originate from various sources within enclosed environments.Air, dust & atmospheric transportNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P23219HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.4
Statistical Significance
0.0022
Supporting Reference Compounds
136
E-value
17.2047
Aldo-keto reductase family 1 member C3 structureClick to view 3D structureAldo-keto reductase family 1 member C3P42330HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.4
Statistical Significance
0.0014
Supporting Reference Compounds
57
E-value
10.7432
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.357
Applicability Domain
0.368
Statistical Significance
0.0132
Supporting Reference Compounds
407
E-value
102.839
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.375
Statistical Significance
0.0124
Supporting Reference Compounds
372
E-value
96.2995
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.354
Applicability Domain
0.375
Statistical Significance
0.0116
Supporting Reference Compounds
332
E-value
90.3051
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.375
Statistical Significance
0.006
Supporting Reference Compounds
172
E-value
46.8652
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.375
Statistical Significance
0.0031
Supporting Reference Compounds
78
E-value
24.1333
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.368
Statistical Significance
0.0182
Supporting Reference Compounds
472
E-value
141.374
Aldo-keto reductase family 1 member C2 structureClick to view 3D structureAldo-keto reductase family 1 member C2P52895HumansPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.395
Statistical Significance
0.0017
Supporting Reference Compounds
40
E-value
13.0787
HTH-type transcriptional regulator MgrA structureClick to view 3D structureHTH-type transcriptional regulator MgrAP0C1S0Staphylococcus aureusPredicted (SEA)
Prediction Confidence Score
0.342
Applicability Domain
0.342
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.375
Statistical Significance
0.01
Supporting Reference Compounds
242
E-value
77.9271
Prostaglandin G/H synthase 2 structureClick to view 3D structureProstaglandin G/H synthase 2P35354HumansPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.357
Statistical Significance
0.0069
Supporting Reference Compounds
201
E-value
53.5603
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)
Prediction Confidence Score
0.335
Applicability Domain
0.375
Statistical Significance
0.0031
Supporting Reference Compounds
70
E-value
24.0554
Dual specificity tyrosine-phosphorylation-regulated kinase 1A structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1AQ13627HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.367
Statistical Significance
0.0497
Supporting Reference Compounds
906
E-value
386.755
Prostaglandin G/H synthase 1 structureClick to view 3D structureProstaglandin G/H synthase 1P05979Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.395
Statistical Significance
0.0029
Supporting Reference Compounds
106
E-value
22.732
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.386
Statistical Significance
0.0185
Supporting Reference Compounds
315
E-value
144.177
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.367
Statistical Significance
0.0464
Supporting Reference Compounds
727
E-value
361.143
Dual specificity protein kinase CLK1 structureClick to view 3D structureDual specificity protein kinase CLK1P49759HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.367
Statistical Significance
0.0187
Supporting Reference Compounds
268
E-value
145.812
Dual specificity protein kinase CLK4 structureClick to view 3D structureDual specificity protein kinase CLK4Q9HAZ1HumansPredicted (SEA)
Prediction Confidence Score
0.329
Applicability Domain
0.367
Statistical Significance
0.0454
Supporting Reference Compounds
742
E-value
353.669
Amyloid-beta precursor protein structureClick to view 3D structureAmyloid-beta precursor proteinP05067HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.419
Statistical Significance
0.0077
Supporting Reference Compounds
109
E-value
60.1774
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.375
Statistical Significance
0.007
Supporting Reference Compounds
151
E-value
54.3388
Click to view 3D structureMelatonin receptor type 1BP51050Gallus gallusPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.346
Statistical Significance
5.60e-04
Supporting Reference Compounds
3
E-value
4.35956
Broad substrate specificity ATP-binding cassette transporter ABCG2 structureClick to view 3D structureBroad substrate specificity ATP-binding cassette transporter ABCG2Q9UNQ0HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.419
Statistical Significance
0.0115
Supporting Reference Compounds
126
E-value
89.3709
Dual specificity tyrosine-phosphorylation-regulated kinase 1B structureClick to view 3D structureDual specificity tyrosine-phosphorylation-regulated kinase 1BQ9Y463HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.367
Statistical Significance
0.0266
Supporting Reference Compounds
377
E-value
207.312
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.381
Statistical Significance
0.0117
Supporting Reference Compounds
241
E-value
91.0836
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available