3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid (CED0316305)

Record Information
Version1.0
Creation Date2026-09-01 17:32:05 UTC
Update Date2026-09-01 17:32:05 UTC
SynCED IDCED0316305
Secondary Accession Numbers
  • CHEM362280
Identification
Common Name3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid
ClassSmall Molecule
Description
3-[(2-chloropyridine-3-carbonyl)amino]propanoic acid is a chemical compound with the formula C9H9ClN2O3. It has an average molecular weight of 228.63 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC9H9ClN2O3
Average Molecular MassNot Available
Monoisotopic Mass228.030 g/mol
CAS Registry Number76980-22-8
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1=CC(=C(N=C1)Cl)C(=O)NCCC(=O)O
InChI IdentifierInChI=1S/C9H9ClN2O3/c10-8-6(2-1-4-11-8)9(15)12-5-3-7(13)14/h1-2,4H,3,5H2,(H,12,15)(H,13,14)
InChI KeyBKNIXAGNUBETPN-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
2756.0 Log mg/kg [1500:4900]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 structureCytochrome b-c1 complex subunit Rieske, mitochondrialG2YM83Botryotinia fuckeliana (strain T4) (Noble rot fungus) (Botrytiscinerea)Predicted (SEA)
Prediction Confidence Score
0.423
Applicability Domain
0.423
Statistical Significance
2.00e-05
Supporting Reference Compounds
1
E-value
0.155698
Click to view 3D structureAdvanced glycosylation end product-specific receptorQ63495Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.41
Statistical Significance
5.00e-05
Supporting Reference Compounds
1
E-value
0.389246
Nucleoside diphosphate kinase, mitochondrial structureClick to view 3D structureNucleoside diphosphate kinase, mitochondrialO00746HumansPredicted (SEA)
Prediction Confidence Score
0.339
Applicability Domain
0.339
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.339
Statistical Significance
0.0316
Supporting Reference Compounds
380
E-value
246.004
Lysine-specific demethylase 4E structureClick to view 3D structureLysine-specific demethylase 4EB2RXH2HumansPredicted (SEA)
Prediction Confidence Score
0.311
Applicability Domain
0.346
Statistical Significance
0.0014
Supporting Reference Compounds
39
E-value
10.6653
Glucagon receptor structureClick to view 3D structureGlucagon receptorP47871HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.328
Statistical Significance
0.0146
Supporting Reference Compounds
46
E-value
113.504
Click to view 3D structureNeprilysinP07861Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.375
Statistical Significance
0.009
Supporting Reference Compounds
38
E-value
70.4535
Click to view 3D structureUncharacterized proteinA0A8I3N355Canis lupus familiarisPredicted (SEA)
Prediction Confidence Score
0.308
Applicability Domain
0.319
Statistical Significance
6.10e-04
Supporting Reference Compounds
2
E-value
4.7488
Protein deacetylase HDAC6 structureClick to view 3D structureProtein deacetylase HDAC6Q9UBN7HumansPredicted (SEA)
Prediction Confidence Score
0.304
Applicability Domain
0.317
Statistical Significance
0.0622
Supporting Reference Compounds
553
E-value
484.3
Lysine-specific demethylase 4C structureClick to view 3D structureLysine-specific demethylase 4CQ9H3R0HumansPredicted (SEA)
Prediction Confidence Score
0.303
Applicability Domain
0.317
Statistical Significance
0.0027
Supporting Reference Compounds
72
E-value
20.8636
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.319
Statistical Significance
0.1608
Supporting Reference Compounds
1498
E-value
1251.97
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.339
Statistical Significance
0.052
Supporting Reference Compounds
541
E-value
404.894
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)
Prediction Confidence Score
0.301
Applicability Domain
0.339
Statistical Significance
0.0245
Supporting Reference Compounds
185
E-value
190.731
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.34
Statistical Significance
0.0015
Supporting Reference Compounds
41
E-value
11.6774
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.0471
Supporting Reference Compounds
472
E-value
367.059
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.021
Supporting Reference Compounds
242
E-value
163.717
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.0317
Supporting Reference Compounds
332
E-value
247.016
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.0121
Supporting Reference Compounds
151
E-value
93.8862
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.039
Supporting Reference Compounds
407
E-value
303.301
Carbonic anhydrase 13 structureClick to view 3D structureCarbonic anhydrase 13Q8N1Q1HumansPredicted (SEA)
Prediction Confidence Score
0.299
Applicability Domain
0.339
Statistical Significance
0.0067
Supporting Reference Compounds
92
E-value
52.0033
Gastric inhibitory polypeptide receptor structureClick to view 3D structureGastric inhibitory polypeptide receptorP48546HumansPredicted (SEA)
Prediction Confidence Score
0.298
Applicability Domain
0.319
Statistical Significance
0.0134
Supporting Reference Compounds
22
E-value
104.396
Dual specificity protein phosphatase 2 structureClick to view 3D structureDual specificity protein phosphatase 2Q05923HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
9.10e-04
Supporting Reference Compounds
1
E-value
7.08428
Click to view 3D structureUncharacterized proteinA0A1D5QZY8Macaca mulattaPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.297 Low confidence
Statistical Significance
9.10e-04
Supporting Reference Compounds
1
E-value
7.08428
Histone deacetylase 8 structureClick to view 3D structureHistone deacetylase 8Q9BY41HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.317
Statistical Significance
0.0441
Supporting Reference Compounds
317
E-value
343.471
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)
Prediction Confidence Score
0.297
Applicability Domain
0.317
Statistical Significance
0.0743
Supporting Reference Compounds
497
E-value
578.186
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available