5-chloroinden-1-one (CED0315977)

Record Information
Version1.0
Creation Date2026-09-01 16:59:36 UTC
Update Date2026-09-01 16:59:36 UTC
SynCED IDCED0315977
Secondary Accession Numbers
  • CHEM361929
Identification
Common Name5-chloroinden-1-one
ClassSmall Molecule
Description
5-chloroinden-1-one is a chemical compound with the formula C9H5ClO. It has an average molecular weight of 164.59 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H5ClO
Average Molecular MassNot Available
Monoisotopic Mass164.003 g/mol
CAS Registry Number1044874-28-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC2=C(C=CC2=O)C=C1Cl
InChI IdentifierInChI=1S/C9H5ClO/c10-7-2-3-8-6(5-7)1-4-9(8)11/h1-5H
InChI KeyRMWLGYZHFKIXFW-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
1023.0 Log mg/kg [580:1800]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
CEDs000010Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.Agriculture & land managementPubChem
CEDs000744Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.Wastewater, sanitation & biosolidsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)
Prediction Confidence Score
0.242
Applicability Domain
0.385
Statistical Significance
0.1169
Supporting Reference Compounds
241
E-value
910.057
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.261 Low confidence
Statistical Significance
0.213
Supporting Reference Compounds
472
E-value
1657.88
Serine/threonine-protein kinase PLK4 structureClick to view 3D structureSerine/threonine-protein kinase PLK4O00444HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.261 Low confidence
Statistical Significance
0.343
Supporting Reference Compounds
587
E-value
2670.62
Serine/threonine-protein kinase PLK3 structureClick to view 3D structureSerine/threonine-protein kinase PLK3Q9H4B4HumansPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.261 Low confidence
Statistical Significance
0.3291
Supporting Reference Compounds
561
E-value
2561.94
Protein RecA structureClick to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)
Prediction Confidence Score
0.241
Applicability Domain
0.355
Statistical Significance
0.1446
Supporting Reference Compounds
296
E-value
1125.86
Serine/threonine-protein kinase Chk1 structureClick to view 3D structureSerine/threonine-protein kinase Chk1O14757HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.261 Low confidence
Statistical Significance
0.419
Supporting Reference Compounds
807
E-value
3262.04
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.267 Low confidence
Statistical Significance
0.6316
Supporting Reference Compounds
1245
E-value
4917.11
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.25 Low confidence
Statistical Significance
0.1834
Supporting Reference Compounds
372
E-value
1427.52
Serine/threonine-protein kinase pim-1 structureClick to view 3D structureSerine/threonine-protein kinase pim-1P11309HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.261 Low confidence
Statistical Significance
0.4743
Supporting Reference Compounds
967
E-value
3692.16
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.238
Applicability Domain
0.355
Statistical Significance
0.2427
Supporting Reference Compounds
406
E-value
1889.48
Indoleamine 2,3-dioxygenase 1 structureClick to view 3D structureIndoleamine 2,3-dioxygenase 1P14902HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.385
Statistical Significance
0.0029
Supporting Reference Compounds
108
E-value
22.9655
M-phase inducer phosphatase 2 structureClick to view 3D structureM-phase inducer phosphatase 2P30305HumansPredicted (SEA)
Prediction Confidence Score
0.282
Applicability Domain
0.385
Statistical Significance
0.0014
Supporting Reference Compounds
50
E-value
11.1324
Click to view 3D structureTubulin alpha 4aC5ISA2Ovis ariesPredicted (SEA)
Prediction Confidence Score
0.279
Applicability Domain
0.279 Low confidence
Statistical Significance
0.0018
Supporting Reference Compounds
1
E-value
13.8572
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.264
Applicability Domain
0.355
Statistical Significance
0.008
Supporting Reference Compounds
55
E-value
62.1237
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.385
Statistical Significance
0.0937
Supporting Reference Compounds
315
E-value
729.836
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.294 Low confidence
Statistical Significance
0.3063
Supporting Reference Compounds
1017
E-value
2384.6
Aurora kinase A structureClick to view 3D structureAurora kinase AO14965HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.294 Low confidence
Statistical Significance
0.3631
Supporting Reference Compounds
996
E-value
2826.39
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.25
Applicability Domain
0.355
Statistical Significance
0.056
Supporting Reference Compounds
197
E-value
436.345
Cyclin-dependent kinase 1 structureClick to view 3D structureCyclin-dependent kinase 1P06493HumansPredicted (SEA)
Prediction Confidence Score
0.249
Applicability Domain
0.265 Low confidence
Statistical Significance
0.3083
Supporting Reference Compounds
715
E-value
2399.86
Glycogen synthase kinase-3 alpha structureClick to view 3D structureGlycogen synthase kinase-3 alphaP49840HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.265 Low confidence
Statistical Significance
0.3526
Supporting Reference Compounds
754
E-value
2745.2
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.247
Applicability Domain
0.261 Low confidence
Statistical Significance
0.15
Supporting Reference Compounds
407
E-value
1167.58
Protein S100-A4 structureClick to view 3D structureProtein S100-A4P26447HumansPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.419
Statistical Significance
0.0012
Supporting Reference Compounds
8
E-value
9.26406
Glycogen synthase kinase-3 beta structureClick to view 3D structureGlycogen synthase kinase-3 betaP49841HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.265 Low confidence
Statistical Significance
0.4604
Supporting Reference Compounds
1157
E-value
3584.18
Superoxide dismutase [Cu-Zn] structureClick to view 3D structureSuperoxide dismutase [Cu-Zn]P00441HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
0.0021
Supporting Reference Compounds
1
E-value
16.3483
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.279 Low confidence
Statistical Significance
0.6235
Supporting Reference Compounds
1498
E-value
4854.21
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available