12-Aminododecanoic acid (CED0017928)

Record Information
Version1.0
Creation Date2016-05-19 04:33:21 UTC
Update Date2026-08-18 21:01:30 UTC
Accession NumberCHEM014627
Identification
Common Name12-Aminododecanoic acid
ClassSmall Molecule
Description
12-Aminododecanoic acid is an organic compound with the chemical formula C12H25NO2 and an average molecular weight of 215.33 g/mol. 12-Aminododecanoic acid belongs to the fatty acids and conjugates, a subclass of fatty acyls within the organic compounds. This substance has been identified in or released from 17 recorded sources. Within electrical and electronic equipment, it is found in antennas, coils, communication cables or conductors, electric hearing aids, and colour television systems, among six other items. In the building and construction sector, it is associated with ceilings, fencing, and roofs. It has also been detected in drinking water and water supply systems. Additional sources include the processing of meats in food, food processing and cookware, as well as other smoking requisites within household cleaning and consumer products. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
12-Amino-dodecanoic acidChEBI
12-Aminolauric acidChEBI
Omega-aminododecanoic acidChEBI
Omega-aminolauric acidChEBI
12-Amino-dodecanoateGenerator
12-AminolaateGenerator
12-Aminolaic acidGenerator
Omega-aminododecanoateGenerator
Omega-aminolaateGenerator
Omega-aminolaic acidGenerator
12-AminododecanoateGenerator
12-Aminododecanoic acid, hydrochlorideMeSH
12-Amino-N-dodecanoic acidMeSH
Chemical FormulaC12H25NO2
Average Molecular Mass215.332 g/mol
Monoisotopic Mass215.189 g/mol
CAS Registry Number693-57-2
IUPAC Name12-aminododecanoic acid
Traditional Name12-aminododecanoic acid
SMILESNCCCCCCCCCCCC(O)=O
InChI IdentifierInChI=1S/C12H25NO2/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h1-11,13H2,(H,14,15)
InChI KeyPBLZLIFKVPJDCO-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentMedium-chain fatty acids
Alternative Parents
Substituents
  • Medium-chain fatty acid
  • Amino fatty acid
  • Straight chain fatty acid
  • Amino acid or derivatives
  • Amino acid
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Primary aliphatic amine
  • Amine
  • Carbonyl group
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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 Properties
PropertyValueSource
Water Solubility0.039 g/LALOGPS
logP0.25ALOGPS
logP0.67ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.65ChemAxon
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity62.27 m³·mol⁻¹ChemAxon
Polarizability27.34 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-0930000000-533aa836d09304cac343Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0f6t-2900000000-7f5fb82337f20060b5eeNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9300000000-5c4dae288d9a9cdef5f5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0290000000-a27da0fcc09af86c2bbaNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-2890000000-b6dd5ad1e44402f9bc44Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9400000000-25c2b5b121e9efcf0a79Not AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
2862.0Log mg/kg[1600:5100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
506AntennasElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
509Colour Television SystemsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
516Electric Hearing AidsElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
520Emergency Protective DevicesElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
537Television SystemsElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
552Processing MeatsFood, food processing & cookwareNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
613DepilatoriesPersonal care & cosmeticsNot Available
630ToysRecreation & sports surfacesNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
650Purses Luggage Hand BagsTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
655Slide FastenersTextiles, leather & furnishingsNot Available
656Snap FastenersTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)0.0778492
Tyrosine-protein phosphatase non-receptor type 1 structureClick to view 3D structureTyrosine-protein phosphatase non-receptor type 1P18031HumansPredicted (SEA)5.68299
Peroxisome proliferator-activated receptor alpha structureClick to view 3D structurePeroxisome proliferator-activated receptor alphaQ07869HumansPredicted (SEA)7.70707
Peroxisome proliferator-activated receptor delta structureClick to view 3D structurePeroxisome proliferator-activated receptor deltaQ03181HumansPredicted (SEA)7.47353
Peroxisome proliferator-activated receptor gamma structureClick to view 3D structurePeroxisome proliferator-activated receptor gammaP37231HumansPredicted (SEA)16.8933
Click to view 3D structureTransient receptor potential cation channel subfamily V member 2Q9WUD2Rattus norvegicusPredicted (SEA)5.83869
Click to view 3D structureHistone deacetylase 11Q96DB2HumansPredicted (SEA)11.9109
G-protein coupled receptor 84 structureClick to view 3D structureG-protein coupled receptor 84Q9NQS5HumansPredicted (SEA)4.04816
Free fatty acid receptor 1 structureClick to view 3D structureFree fatty acid receptor 1O14842HumansPredicted (SEA)15.5698
Click to view 3D structureCytochrome P450 4A4P10611Oryctolagus cuniculusPredicted (SEA)0.233548
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)0.622794
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)0.233548
Fatty acid-binding protein, adipocyte structureClick to view 3D structureFatty acid-binding protein, adipocyteP15090HumansPredicted (SEA)3.73676
Free fatty acid receptor 4 structureClick to view 3D structureFree fatty acid receptor 4Q5NUL3HumansPredicted (SEA)12.4559
Gamma-aminobutyric acid receptor subunit rho-1 structureClick to view 3D structureGamma-aminobutyric acid receptor subunit rho-1P24046HumansPredicted (SEA)0.155698
Olfactory receptor 51E2 structureClick to view 3D structureOlfactory receptor 51E2Q9H255HumansPredicted (SEA)0.311397
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)1.55698
Click to view 3D structureSodium- and chloride-dependent betaine transporterP48065HumansPredicted (SEA)0.155698
Lysine-specific demethylase 2A structureClick to view 3D structureLysine-specific demethylase 2AQ9Y2K7HumansPredicted (SEA)5.60514
Toll-like receptor 2 structureClick to view 3D structureToll-like receptor 2O60603HumansPredicted (SEA)1.94623
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)17.6718
Fatty acid-binding protein, heart structureClick to view 3D structureFatty acid-binding protein, heartP05413HumansPredicted (SEA)2.41333
Histone lysine demethylase PHF8 structureClick to view 3D structureHistone lysine demethylase PHF8Q9UPP1HumansPredicted (SEA)1.63483
Gamma-aminobutyric acid type B receptor subunit 1 structureClick to view 3D structureGamma-aminobutyric acid type B receptor subunit 1Q9UBS5HumansPredicted (SEA)0.0778492
Egl nine homolog 1 structureClick to view 3D structureEgl nine homolog 1Q9GZT9HumansPredicted (SEA)16.4262
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI ID42025
PubChem Compound ID69661
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=15261290
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=16750613
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=17256367
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=17266343
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=18685217
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=19420719
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=21289408
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=21382714
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=22593719
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=22709433
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=22917277
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25912724
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26969251
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=27107110
15. https://www.ncbi.nlm.nih.gov/pubmed/?term=27541724
16.
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