3-(aminomethyl)-3h-2-benzofuran-1-one (CED0316367)

Record Information
Version1.0
Creation Date2026-09-01 17:38:22 UTC
Update Date2026-09-01 17:38:22 UTC
SynCED IDCED0316367
Secondary Accession Numbers
  • CHEM362348
Identification
Common Name3-(aminomethyl)-3h-2-benzofuran-1-one
ClassSmall Molecule
Description
3-(aminomethyl)-3h-2-benzofuran-1-one is a chemical compound with the formula C9H9NO2. It has an average molecular weight of 163.17 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9NO2
Average Molecular MassNot Available
Monoisotopic Mass163.063 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC=C2C(=C1)C(OC2=O)CN
InChI IdentifierInChI=1S/C9H9NO2/c10-5-8-6-3-1-2-4-7(6)9(11)12-8/h1-4,8H,5,10H2
InChI KeyVDJZJIYNDFKSAS-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
2026.0 Log mg/kg [1100:3600]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 EffectRelationshipDirectionDescriptionReference
Exposure Sources
Source IDSourceSectorReference
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structurePotassium channel subfamily K member 2Q920B6Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.588
Applicability Domain
0.588
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.305
Applicability Domain
0.343
Statistical Significance
0.0729
Supporting Reference Compounds
955
E-value
567.209
Click to view 3D structureD(1A) dopamine receptorP18901Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.319
Statistical Significance
0.0227
Supporting Reference Compounds
206
E-value
176.718
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.343
Statistical Significance
0.0726
Supporting Reference Compounds
823
E-value
565.419
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.294
Applicability Domain
0.319
Statistical Significance
0.0602
Supporting Reference Compounds
528
E-value
468.341
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.319
Statistical Significance
0.0535
Supporting Reference Compounds
425
E-value
416.26
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.284
Applicability Domain
0.31
Statistical Significance
0.0312
Supporting Reference Compounds
241
E-value
242.812
Click to view 3D structure4-aminobutyrate aminotransferase, mitochondrialP50554Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.283
Applicability Domain
0.283 Low confidence
Statistical Significance
3.20e-04
Supporting Reference Compounds
1
E-value
2.49118
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.281
Applicability Domain
0.343
Statistical Significance
0.0602
Supporting Reference Compounds
380
E-value
468.419
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.277
Applicability Domain
0.343
Statistical Significance
0.0664
Supporting Reference Compounds
451
E-value
517.23
Tyrosyl-DNA phosphodiesterase 2 structureClick to view 3D structureTyrosyl-DNA phosphodiesterase 2O95551HumansPredicted (SEA)
Prediction Confidence Score
0.275
Applicability Domain
0.31
Statistical Significance
0.0017
Supporting Reference Compounds
60
E-value
13.6236
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.343
Statistical Significance
0.1007
Supporting Reference Compounds
593
E-value
784.253
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.268
Applicability Domain
0.31
Statistical Significance
0.0456
Supporting Reference Compounds
296
E-value
355.226
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.263
Applicability Domain
0.3
Statistical Significance
0.0121
Supporting Reference Compounds
108
E-value
94.2754
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.3
Statistical Significance
0.0996
Supporting Reference Compounds
315
E-value
775.3
Click to view 3D structureDual specificity protein phosphataseQ7T2L8Danio rerioPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
5.60e-04
Supporting Reference Compounds
1
E-value
4.35956
Receptor-type tyrosine-protein phosphatase C structureClick to view 3D structureReceptor-type tyrosine-protein phosphatase CP08575HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.31
Statistical Significance
0.004
Supporting Reference Compounds
45
E-value
30.9061
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.31
Statistical Significance
0.0093
Supporting Reference Compounds
55
E-value
72.0884
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.319
Statistical Significance
0.1426
Supporting Reference Compounds
541
E-value
1110.29
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.31
Statistical Significance
8.40e-04
Supporting Reference Compounds
8
E-value
6.53933
NAD-dependent histone deacetylase SIR2 structureClick to view 3D structureNAD-dependent histone deacetylase SIR2P06700Saccharomyces cerevisiae S288cPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.257 Low confidence
Statistical Significance
3.40e-04
Supporting Reference Compounds
1
E-value
2.64687
Apoptotic protease-activating factor 1 structureClick to view 3D structureApoptotic protease-activating factor 1O14727HumansPredicted (SEA)
Prediction Confidence Score
0.257
Applicability Domain
0.31
Statistical Significance
0.013
Supporting Reference Compounds
112
E-value
101.36
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.333
Statistical Significance
0.1512
Supporting Reference Compounds
506
E-value
1177.47
Cholinesterase structureClick to view 3D structureCholinesteraseP06276HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.31
Statistical Significance
0.0897
Supporting Reference Compounds
234
E-value
698.385
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.343
Statistical Significance
0.2663
Supporting Reference Compounds
1103
E-value
2073.36
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available