2-aminoethyl 2,6-diaminohexanoate (CED0313768)

Record Information
Version1.0
Creation Date2026-09-01 13:23:56 UTC
Update Date2026-09-01 13:23:56 UTC
SynCED IDCED0313768
Secondary Accession Numbers
  • CHEM359636
Identification
Common Name2-aminoethyl 2,6-diaminohexanoate
ClassSmall Molecule
Description
2-aminoethyl 2,6-diaminohexanoate is a chemical compound with the formula C8H19N3O2. It has an average molecular weight of 189.26 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC8H19N3O2
Average Molecular MassNot Available
Monoisotopic Mass189.148 g/mol
CAS Registry Number82017-45-6
IUPAC NameNot Available
Traditional NameNot Available
SMILESC(CCN)CC(C(=O)OCCN)N
InChI IdentifierInChI=1S/C8H19N3O2/c9-4-2-1-3-7(11)8(12)13-6-5-10/h7H,1-6,9-11H2
InChI KeyRHMJDCIYQZFNMK-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
6151.0 Log mg/kg [3500:11000]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 EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
CEDs000561Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.Household cleaning & consumer productsNot Available
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsNot Available
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Arginase structureClick to view 3D structureArginaseQ8I384Plasmodium falciparumPredicted (SEA)
Prediction Confidence Score
0.343
Applicability Domain
0.343
Statistical Significance
1.60e-04
Supporting Reference Compounds
1
E-value
1.24559
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.3
Applicability Domain
0.3
Statistical Significance
2.10e-04
Supporting Reference Compounds
1
E-value
1.63483
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.276 Low confidence
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)
Prediction Confidence Score
0.276
Applicability Domain
0.276 Low confidence
Statistical Significance
1.00e-05
Supporting Reference Compounds
1
E-value
0.0778492
Click to view 3D structureMetabotropic glutamate receptor 2P31421Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.273
Applicability Domain
0.371
Statistical Significance
0.0056
Supporting Reference Compounds
53
E-value
43.2842
Arginase-2, mitochondrial structureClick to view 3D structureArginase-2, mitochondrialP78540HumansPredicted (SEA)
Prediction Confidence Score
0.272
Applicability Domain
0.343
Statistical Significance
4.20e-04
Supporting Reference Compounds
7
E-value
3.26967
Procathepsin L structureClick to view 3D structureProcathepsin LP07711HumansPredicted (SEA)
Prediction Confidence Score
0.262
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0559
Supporting Reference Compounds
167
E-value
435.255
Click to view 3D structureMetabotropic glutamate receptor 8P47743Mus musculusPredicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.273 Low confidence
Statistical Significance
7.70e-04
Supporting Reference Compounds
2
E-value
5.99439
Click to view 3D structureLys-gingipainB2RLK2Porphyromonas gingivalis (strain ATCC 33277 / DSM 20709 / JCM 12257)Predicted (SEA)
Prediction Confidence Score
0.261
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0019
Supporting Reference Compounds
9
E-value
14.6357
Cathepsin B structureClick to view 3D structureCathepsin BP07858HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0593
Supporting Reference Compounds
173
E-value
461.957
Cathepsin K structureClick to view 3D structureCathepsin KP43235HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0485
Supporting Reference Compounds
129
E-value
377.335
Pro-cathepsin H structureClick to view 3D structurePro-cathepsin HP09668HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0154
Supporting Reference Compounds
24
E-value
119.576
Thrombospondin-1 structureClick to view 3D structureThrombospondin-1P07996HumansPredicted (SEA)
Prediction Confidence Score
0.26
Applicability Domain
0.26 Low confidence
Statistical Significance
0.0067
Supporting Reference Compounds
1
E-value
52.159
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.259
Applicability Domain
0.371
Statistical Significance
0.0021
Supporting Reference Compounds
45
E-value
16.0369
Click to view 3D structureAsc-type amino acid transporter 1P63116RatPredicted (SEA)
Prediction Confidence Score
0.258
Applicability Domain
0.258 Low confidence
Statistical Significance
6.50e-04
Supporting Reference Compounds
2
E-value
5.0602
Nitric oxide synthase, inducible structureClick to view 3D structureNitric oxide synthase, inducibleP35228HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.282 Low confidence
Statistical Significance
0.0028
Supporting Reference Compounds
47
E-value
21.7199
Ornithine transcarbamylase, mitochondrial structureClick to view 3D structureOrnithine transcarbamylase, mitochondrialP00480HumansPredicted (SEA)
Prediction Confidence Score
0.256
Applicability Domain
0.256 Low confidence
Statistical Significance
5.50e-04
Supporting Reference Compounds
1
E-value
4.28171
Click to view 3D structureGlutathionylspermidine synthaseP90518Crithidia fasciculataPredicted (SEA)
Prediction Confidence Score
0.255
Applicability Domain
0.255 Low confidence
Statistical Significance
0.0066
Supporting Reference Compounds
1
E-value
51.7697
Click to view 3D structureMetabotropic glutamate receptor 6P35349Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
24
E-value
19.9294
Cathepsin S structureClick to view 3D structureCathepsin SP25774HumansPredicted (SEA)
Prediction Confidence Score
0.253
Applicability Domain
0.269 Low confidence
Statistical Significance
0.0602
Supporting Reference Compounds
141
E-value
468.497
Click to view 3D structureMetabotropic glutamate receptor 4P31423Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.245
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0219
Supporting Reference Compounds
38
E-value
170.334
Betaine--homocysteine S-methyltransferase 1 structureClick to view 3D structureBetaine--homocysteine S-methyltransferase 1Q93088HumansPredicted (SEA)
Prediction Confidence Score
0.244
Applicability Domain
0.244 Low confidence
Statistical Significance
8.00e-04
Supporting Reference Compounds
1
E-value
6.22794
Dipeptidyl peptidase 2 structureClick to view 3D structureDipeptidyl peptidase 2Q9UHL4HumansPredicted (SEA)
Prediction Confidence Score
0.243
Applicability Domain
0.39
Statistical Significance
0.0152
Supporting Reference Compounds
41
E-value
118.019
Metabotropic glutamate receptor 4 structureClick to view 3D structureMetabotropic glutamate receptor 4Q14833HumansPredicted (SEA)
Prediction Confidence Score
0.24
Applicability Domain
0.273 Low confidence
Statistical Significance
0.0425
Supporting Reference Compounds
69
E-value
330.937
Arginase-1 structureClick to view 3D structureArginase-1P05089HumansPredicted (SEA)
Prediction Confidence Score
0.239
Applicability Domain
0.343
Statistical Significance
6.90e-04
Supporting Reference Compounds
8
E-value
5.3716
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available