N-(2-Carboxyethyl)-N-octyl-beta-alanine (CED0129836)

Record Information
Version1.0
Creation Date2026-04-03 07:05:57 UTC
Update Date2026-04-03 07:05:57 UTC
SynCED IDCED0129836
Secondary Accession Numbers
  • CHEM062577
Identification
Common NameN-(2-Carboxyethyl)-N-octyl-beta-alanine
ClassSmall Molecule
Description
N-(2-Carboxyethyl)-N-octyl-beta-alanine is an organic compound with the formula C14H27N1O4 and an average molecular weight of 273.37 g/mol. N-(2-Carboxyethyl)-N-octyl-beta-alanine belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in one recorded source, specifically household items such as watch chains.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC14H27N1O4
Average Molecular Mass273.373 g/mol
Monoisotopic Mass273.194 g/mol
CAS Registry Number52663-87-3
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCCCCCN(CCC(O)=O)CCC(O)=O
InChI IdentifierInChI=1S/C14H27NO4/c1-2-3-4-5-6-7-10-15(11-8-13(16)17)12-9-14(18)19/h2-12H2,1H3,(H,16,17)(H,18,19)
InChI KeyYZMCEFRJPWTZMX-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
5685.0 Log mg/kg [3200:10000]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
CEDs000519Electrodes?Electrodes, used in various electrical and electronic applications, can be a source of synthetic chemical contamination due to the materials from which they are constructed and the processes involved in their manufacturing.Electrical & Electronic EquipmentPubChem
CEDs000524Hybrid Capacitors?Hybrid capacitors are energy storage devices that combine the properties of electrolytic and supercapacitors, utilizing a combination of electrochemical principles to achieve higher energy density and power density.Electrical & Electronic EquipmentPubChem
CEDs000545Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.Food, food processing & cookwarePubChem
CEDs000555Bleaching Agents?Bleaching agents are chemical substances used to whiten or lighten materials, often employed in various cleaning products for their stain removal and disinfecting properties.Household cleaning & consumer productsPubChem
CEDs000563Soap Detergents?Soap detergents are synthetic surfactants designed to enhance the cleaning efficacy of water by reducing surface tension, allowing for better interaction with dirt and grease.Household cleaning & consumer productsPubChem
CEDs000577Watch Chains?Watch chains, often made from various metals and synthetic materials, can be a source of chemical contamination due to the presence of coatings, adhesives, and plasticizers used in their manufacturing.Household itemsPubChem
CEDs000668Non-PFAS Fire Fighting Foam?Non-PFAS fire fighting foam refers to fire suppression agents that do not contain per- and polyfluoroalkyl substances (PFAS), which are synthetic chemicals known for their water- and grease-resistant properties.Fire suppression systems & agentsPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000698Jewellery?Jewellery production often involves the use of various synthetic chemicals during the extraction and processing of metals.Mining & metal processingPubChem
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
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)
Prediction Confidence Score
0.554
Applicability Domain
0.6
Statistical Significance
4.10e-04
Supporting Reference Compounds
197
E-value
3.19182
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)
Prediction Confidence Score
0.554
Applicability Domain
0.6
Statistical Significance
5.20e-04
Supporting Reference Compounds
127
E-value
4.04816
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)
Prediction Confidence Score
0.522
Applicability Domain
0.6
Statistical Significance
5.90e-04
Supporting Reference Compounds
89
E-value
4.5931
Transient receptor potential cation channel subfamily V member 2 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.496
Applicability Domain
0.6
Statistical Significance
3.40e-04
Supporting Reference Compounds
21
E-value
2.64687
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)
Prediction Confidence Score
0.49
Applicability Domain
0.6
Statistical Significance
9.40e-04
Supporting Reference Compounds
192
E-value
7.31783
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)
Prediction Confidence Score
0.467
Applicability Domain
0.6
Statistical Significance
1.70e-04
Supporting Reference Compounds
15
E-value
1.32344
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)
Prediction Confidence Score
0.452
Applicability Domain
0.6
Statistical Significance
8.00e-04
Supporting Reference Compounds
149
E-value
6.22794
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)
Prediction Confidence Score
0.413
Applicability Domain
0.6
Statistical Significance
2.20e-04
Supporting Reference Compounds
19
E-value
1.71268
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)
Prediction Confidence Score
0.398
Applicability Domain
0.581
Statistical Significance
2.30e-04
Supporting Reference Compounds
35
E-value
1.79053
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)
Prediction Confidence Score
0.391
Applicability Domain
0.6
Statistical Significance
0.0016
Supporting Reference Compounds
56
E-value
12.378
Click to view 3D structurePutative inactive group IIC secretory phospholipase A2Q5R387HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.381
Statistical Significance
6.00e-05
Supporting Reference Compounds
1
E-value
0.467095
Click to view 3D structureFatty-acid amide hydrolase 1O00519HumansPredicted (SEA)
Prediction Confidence Score
0.376
Applicability Domain
0.484
Statistical Significance
0.0032
Supporting Reference Compounds
106
E-value
25.1453
Click to view 3D structureCAI-1 autoinducer sensor kinase/phosphatase CqsSQ9KM66Vibrio cholerae serotype O1 (strain ATCC 39315 / El Tor Inaba N16961)Predicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.364
Statistical Significance
1.80e-04
Supporting Reference Compounds
1
E-value
1.40129
Palmitoyltransferase ZDHHC20 structureClick to view 3D structurePalmitoyltransferase ZDHHC20Q5W0Z9HumansPredicted (SEA)
Prediction Confidence Score
0.36
Applicability Domain
0.366
Statistical Significance
1.00e-05
Supporting Reference Compounds
3
E-value
0.0778492
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)
Prediction Confidence Score
0.359
Applicability Domain
0.6
Statistical Significance
0.0014
Supporting Reference Compounds
63
E-value
11.2103
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)
Prediction Confidence Score
0.356
Applicability Domain
0.6
Statistical Significance
1.50e-04
Supporting Reference Compounds
9
E-value
1.16774
Click to view 3D structureAlkaline ceramidase 2Q5QJU3HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.349
Statistical Significance
4.30e-04
Supporting Reference Compounds
1
E-value
3.34752
Click to view 3D structureCannabinoid receptor 1P20272Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.382
Statistical Significance
0.0038
Supporting Reference Compounds
83
E-value
29.2713
Cannabinoid receptor 1 structureClick to view 3D structureCannabinoid receptor 1P21554HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.382
Statistical Significance
0.0081
Supporting Reference Compounds
200
E-value
63.2136
Juvenile hormone esterase structureClick to view 3D structureJuvenile hormone esteraseQ9GPG0Manduca sextaPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.375
Statistical Significance
2.00e-04
Supporting Reference Compounds
2
E-value
1.55698
Click to view 3D structurePalmitoyltransferase ZDHHC2Q9UIJ5HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.364
Statistical Significance
3.00e-05
Supporting Reference Compounds
3
E-value
0.233548
Cannabinoid receptor 2 structureClick to view 3D structureCannabinoid receptor 2P34972HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.382
Statistical Significance
0.0074
Supporting Reference Compounds
175
E-value
57.4527
Click to view 3D structureCocaine esteraseO00748HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.375
Statistical Significance
4.80e-04
Supporting Reference Compounds
40
E-value
3.73676
Fatty-acid amide hydrolase 1 structureClick to view 3D structureFatty-acid amide hydrolase 1P97612Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.382
Statistical Significance
0.0051
Supporting Reference Compounds
102
E-value
39.781
Liver carboxylesterase 1 structureClick to view 3D structureLiver carboxylesterase 1P23141HumansPredicted (SEA)
Prediction Confidence Score
0.324
Applicability Domain
0.375
Statistical Significance
0.0018
Supporting Reference Compounds
55
E-value
13.935
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available