2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine (CED0067600)

Record Information
Version1.0
Creation Date2016-06-03 12:11:30 UTC
Update Date2026-08-25 16:07:20 UTC
SynCED IDCED0067600
Secondary Accession Numbers
  • CHEM044399
Identification
Common Name2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine
ClassSmall Molecule
Description
2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine is an organic nitrogen compound with the formula C9H22N2 and an average molecular weight of 158.29 g/mol. 2,2,4(or 2,4,4)-trimethylhexane-1,6-diamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. The compound is found in or released from five recorded sources. These include drinking water and water supply, specifically drinking water; food, food processing and cookware, specifically processing meats; and electrical and electronic equipment, including antennas, communication cables or conductors, and emergency protective devices. The recorded exposure route for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
SynonymsNot Available
Chemical FormulaC9H22N2
Average Molecular Mass158.289 g/mol
Monoisotopic Mass158.178 g/mol
CAS Registry Number25513-64-8
IUPAC Name2,2,4-trimethylhexane-1,6-diamine
Traditional Name2,2,4-trimethylhexane-1,6-diamine
SMILESCC(CCN)CC(C)(C)CN
InChI IdentifierInChI=1S/C9H22N2/c1-8(4-5-10)6-9(2,3)7-11/h8H,4-7,10-11H2,1-3H3
InChI KeyJCUZDQXWVYNXHD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monoalkylamines. These are organic compounds containing an primary aliphatic amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentMonoalkylamines
Alternative Parents
Substituents
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary aliphatic amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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 Solubility2.04 g/LALOGPS
logP1.43ALOGPS
logP1.07ChemAxon
logS-1.9ALOGPS
pKa (Strongest Basic)10.38ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity50 m³·mol⁻¹ChemAxon
Polarizability20.35 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-0900000000-c7de60098701f8e8f032Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-002f-2900000000-584bf4e31083969cfd46Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i1-9400000000-2124e2ec5000daae2e88Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-86569fdb593902c66048Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-936b0c78b777028f9c53Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05i0-7900000000-0a42c85f21ab2841aaa6Not AvailableView Spectrum
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
606.0 Log mg/kg [340:1100]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
CEDs000115Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.Drinking water & water supplyNot Available
CEDs000233Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.Personal care & cosmeticsPubChem
CEDs000506Antennas?Antennas, commonly used in communication technologies, can be a source of synthetic chemical contamination through the materials and coatings used in their construction.Electrical & Electronic EquipmentPubChem
CEDs000510Communication Cables Or Conductors?Communication cables or conductors are essential components in the transmission of data and signals in various applications, including telecommunications and networking.Electrical & Electronic EquipmentPubChem
CEDs000511Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.Electrical & Electronic EquipmentPubChem
CEDs000517Electric Switches?Electric switches, integral components in numerous devices, can be a source of synthetic chemical contamination due to the materials and manufacturing processes involved in their production.Electrical & Electronic EquipmentPubChem
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
CEDs000520Emergency Protective Devices?Emergency protective devices, such as circuit breakers and surge protectors, are essential components in electrical systems designed to prevent damage from overcurrent and surges.Electrical & Electronic EquipmentPubChem
CEDs000521Fixed Capacitors And Their Manufacture?Fixed capacitors are passive electronic components used to store and release electrical energy, playing a critical role in various circuits.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
CEDs000552Processing Meats?Processing meats can lead to synthetic chemical contamination primarily through the use of additives and preservatives.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
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 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
CEDs000581Paper Making Machines?Paper making machines utilize various synthetic chemicals throughout the production process, including additives, coatings, and bleaching agents.Industrial manufacturing & chemical processingPubChem
CEDs000582Aircraft Carriers?Aircraft carriers are large naval vessels that serve as floating airbases, equipped with various systems that utilize synthetic chemicals.Marine, shipping & aquaculturePubChem
CEDs000606Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.Agriculture & land managementPubChem
CEDs000611Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.Personal care & cosmeticsPubChem
CEDs000614Essential Oils Or Perfumes?Essential oils and perfumes are complex mixtures of volatile compounds derived from natural or synthetic sources, commonly used for their aromatic properties.Personal care & cosmeticsPubChem
CEDs000615Eye Makeup Products?Eye makeup products, including mascaras, eyeliners, and eyeshadows, often contain a variety of synthetic chemicals such as pigments, preservatives, and film-forming agents.Personal care & cosmeticsPubChem
CEDs000618Lip Makeup Products?Lip makeup products, such as lipsticks, lip glosses, and lip liners, often contain a variety of synthetic chemicals, including pigments, preservatives, and emollients.Personal care & cosmeticsPubChem
CEDs000621Chutes And Slides?Chutes and slides, commonly found in playgrounds and recreational areas, are often constructed from synthetic materials such as plastics and rubber.Recreation & sports surfacesPubChem
CEDs000631Anthraquinone Dyes?Anthraquinone dyes are a class of synthetic organic compounds characterized by their vibrant colors and stability, making them widely used in various applications, particularly in coloring textiles and leather.Textiles, leather & furnishingsPubChem
CEDs000632Apparel?Apparel production often involves the use of various synthetic chemicals, including dyes, finishing agents, and preservatives.Textiles, leather & furnishingsPubChem
CEDs000633Azo Dyes?Azo dyes are synthetic organic compounds characterized by the presence of one or more azo groups (-N=N-), which are widely used for coloring textiles, leather, and furnishings.Textiles, leather & furnishingsPubChem
CEDs000635Buttons?Buttons, often made from synthetic materials such as polyester, nylon, or polycarbonate, can be a source of synthetic chemical contamination during their production, use, and disposal.Textiles, leather & furnishingsPubChem
CEDs000638Decorating Textiles?Decorating textiles often involves the use of synthetic chemicals such as dyes, finishes, and coatings.Textiles, leather & furnishingsPubChem
CEDs000642Footwear?Footwear production often involves the use of various synthetic chemicals, such as adhesives, dyes, and treatments, which can contribute to environmental contamination.Textiles, leather & furnishingsPubChem
CEDs000643Headwear?Headwear made from synthetic materials often incorporates chemicals used in the manufacturing and finishing processes, such as dyes, flame retardants, and water repellents.Textiles, leather & furnishingsPubChem
CEDs000652Ropes?Ropes manufactured from synthetic fibers, such as polypropylene, nylon, and polyester, are widely used in various applications, including marine, construction, and outdoor activities.Textiles, leather & furnishingsPubChem
CEDs000655Slide Fasteners?Slide fasteners, commonly known as zippers, are mechanical devices used to join two edges of fabric or other materials.Textiles, leather & furnishingsPubChem
CEDs000657Surface Finishing Of Leather?Surface finishing of leather often involves the use of various synthetic chemicals, including dyes, resins, and finishing agents.Textiles, leather & furnishingsPubChem
CEDs000658Touch Fasteners?Touch fasteners, commonly known as hook-and-loop fasteners, are composed of synthetic materials such as nylon or polyester.Textiles, leather & furnishingsPubChem
CEDs000662Yarns Or Threads?Yarns or threads used in textiles can be a source of synthetic chemical contamination due to the production processes and treatments they undergo.Textiles, leather & furnishingsPubChem
CEDs000684Cements?Cements are a composite material primarily used as a binding agent in construction applications, formed by the calcination of limestone and clay minerals at high temperatures.Building & ConstructionPubChem
CEDs000685Ceramics?Ceramics can be a source of synthetic chemical contamination through various additives and processing agents used in their production.Building & ConstructionPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.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
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000740Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
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
Click to view 3D structureS-methylmethionine--homocysteine S-methyltransferase BHMT2Q9H2M3HumansPredicted (SEA)
Prediction Confidence Score
0.179
Applicability Domain
0.179 Low confidence
Statistical Significance
0.0026
Supporting Reference Compounds
1
E-value
20.3186
Click to view 3D structureVoltage-gated potassium channel KCNC1P25122Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.178
Applicability Domain
0.178 Low confidence
Statistical Significance
0.0222
Supporting Reference Compounds
1
E-value
173.137
Click to view 3D structureExcitatory amino acid transporter 3P51907Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.163
Applicability Domain
0.163 Low confidence
Statistical Significance
0.0093
Supporting Reference Compounds
1
E-value
72.7112
Click to view 3D structureLeucine aminopeptidaseQ29571Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.161
Applicability Domain
0.161 Low confidence
Statistical Significance
9.20e-04
Supporting Reference Compounds
1
E-value
7.16213
Thrombospondin-1 structureClick to view 3D structureThrombospondin-1P07996HumansPredicted (SEA)
Prediction Confidence Score
0.157
Applicability Domain
0.157 Low confidence
Statistical Significance
0.0316
Supporting Reference Compounds
1
E-value
245.848
Click to view 3D structureOrnithine decarboxylaseP09057Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.206 Low confidence
Statistical Significance
4.00e-05
Supporting Reference Compounds
3
E-value
0.311397
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15145Sus scrofaPredicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.161 Low confidence
Statistical Significance
0.367
Supporting Reference Compounds
40
E-value
2856.91
Click to view 3D structureUDP-N-acetylmuramoyl-tripeptide--D-alanyl-D-alanine ligaseQ5HMD9Staphylococcus epidermidis (strain ATCC 35984 / RP62A)Predicted (SEA)
Prediction Confidence Score
0.156
Applicability Domain
0.156 Low confidence
Statistical Significance
0.0171
Supporting Reference Compounds
1
E-value
133.044
Click to view 3D structureGlutathionylspermidine synthaseP90518Crithidia fasciculataPredicted (SEA)
Prediction Confidence Score
0.154
Applicability Domain
0.154 Low confidence
Statistical Significance
0.0431
Supporting Reference Compounds
1
E-value
335.452
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.167 Low confidence
Statistical Significance
0.989
Supporting Reference Compounds
451
E-value
7699.37
Glutamine synthetase structureClick to view 3D structureGlutamine synthetaseP0A9C5Escherichia coli K-12Predicted (SEA)
Prediction Confidence Score
0.15
Applicability Domain
0.15 Low confidence
Statistical Significance
0.0105
Supporting Reference Compounds
1
E-value
81.8195
Aminopeptidase N structureClick to view 3D structureAminopeptidase NP15144HumansPredicted (SEA)
Prediction Confidence Score
0.149
Applicability Domain
0.167 Low confidence
Statistical Significance
0.518
Supporting Reference Compounds
42
E-value
4032.67
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)
Prediction Confidence Score
0.148
Applicability Domain
0.194 Low confidence
Statistical Significance
0.9207
Supporting Reference Compounds
193
E-value
7167.27
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.178 Low confidence
Statistical Significance
0.9976
Supporting Reference Compounds
1498
E-value
7766.32
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.143
Applicability Domain
0.163 Low confidence
Statistical Significance
0.9334
Supporting Reference Compounds
203
E-value
7266.13
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.142
Applicability Domain
0.163 Low confidence
Statistical Significance
0.9944
Supporting Reference Compounds
506
E-value
7741.17
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.194 Low confidence
Statistical Significance
0.9812
Supporting Reference Compounds
372
E-value
7638.57
Glutamate receptor ionotropic, kainate 1 structureClick to view 3D structureGlutamate receptor ionotropic, kainate 1P22756Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.14
Applicability Domain
0.189 Low confidence
Statistical Significance
0.4086
Supporting Reference Compounds
45
E-value
3181.23
Click to view 3D structureAminopeptidase BO09175Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.139
Applicability Domain
0.161 Low confidence
Statistical Significance
0.2112
Supporting Reference Compounds
8
E-value
1644.02
AP2-associated protein kinase 1 structureClick to view 3D structureAP2-associated protein kinase 1Q2M2I8HumansPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.14 Low confidence
Statistical Significance
0.9786
Supporting Reference Compounds
161
E-value
7618.32
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.138 Low confidence
Statistical Significance
9.50e-04
Supporting Reference Compounds
1
E-value
7.39568
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)
Prediction Confidence Score
0.138
Applicability Domain
0.138 Low confidence
Statistical Significance
9.50e-04
Supporting Reference Compounds
1
E-value
7.39568
BMP-2-inducible protein kinase structureClick to view 3D structureBMP-2-inducible protein kinaseQ9NSY1HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.14 Low confidence
Statistical Significance
0.9751
Supporting Reference Compounds
148
E-value
7590.84
MAP kinase-interacting serine/threonine-protein kinase 1 structureClick to view 3D structureMAP kinase-interacting serine/threonine-protein kinase 1Q9BUB5HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.14 Low confidence
Statistical Significance
0.969
Supporting Reference Compounds
142
E-value
7543.28
Click to view 3D structureCitron Rho-interacting kinaseO14578HumansPredicted (SEA)
Prediction Confidence Score
0.137
Applicability Domain
0.14 Low confidence
Statistical Significance
0.9687
Supporting Reference Compounds
115
E-value
7541.18
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 IDNot Available
PubChem Compound ID92950
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available