Hexamethylenediamine adduct of substituted piperidinyloxy (generic) (CED0175904)

Record Information
Version1.0
Creation Date2016-05-19 02:48:25 UTC
Update Date2026-05-14 17:48:58 UTC
Accession NumberCHEM008588
Identification
Common NameHexamethylenediamine adduct of substituted piperidinyloxy (generic)
ClassSmall Molecule
Description
Hexamethylenediamine adduct of substituted piperidinyloxy (generic) belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C6H16N2 and an average molecular weight of 116.20 g/mol. The compound is found in or released from 22 recorded sources across several sectors. Within electrical and electronic equipment, it is associated with amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors, among eight other sources. In the building and construction sector, it is found in ceilings and floors. Its presence in household cleaning and consumer products includes soap detergents, bleaching agents, and tobacco smoke filters. Additionally, it is linked to food, food processing, and cookware, specifically food contact materials, the processing of meats, and fermentation processes for beer or the preparation of wine or sparkling wine. Recorded routes of exposure include oral, inhalation, and touch. At the molecular level, the compound interacts with seven recorded protein targets. It acts as an inhibitor of putative Agmatinase and targets several carbonic anhydrases, specifically Carbonic anhydrase 1 (CA1), Carbonic anhydrase 4 (CA4), and Carbonic anhydrase 6 (CA6), as well as three other proteins.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1,6-Diamino-N-hexaneChEBI
1,6-DiaminohexaneChEBI
1,6-HexamethylenediamineChEBI
1,6-HexylenediamineChEBI
DiaminohexaneChEBI
H2N(CH2)6nh2ChEBI
HEX-NH2ChEBI
Hexamethylene diamineChEBI
HexamethylenediamineChEBI
HexylenediamineChEBI
HMDAChEBI
1,6-Diaminohexane dihydrochlorideHMDB
1,6-Diaminohexane dihydrofluorideHMDB
1,6-Hexane diamineHMDB
1,6-DiaminohexamethyleneHMDB
1,6-Diaminohexane monohydrochlorideHMDB
HexamethyldiamineHMDB
1,6-Hexanediamine methanesulfonateHMDB
1,6-Diaminohexane dihydrochloride, 1-(11)C-labeledHMDB
HMDA CPDHMDB
Hexane-1,6-diamineHMDB
1,6-HexanediamineChEBI
Chemical FormulaC6H16N2
Average Molecular Mass116.205 g/mol
Monoisotopic Mass116.131 g/mol
CAS Registry NumberP-99-0510
IUPAC Namehexane-1,6-diamine
Traditional Name1,6-diaminohexane
SMILESNCCCCCCN
InChI IdentifierInChI=1S/C6H16N2/c7-5-3-1-2-4-6-8/h1-8H2
InChI KeyNAQMVNRVTILPCV-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 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 Solubility23.4 g/LALOGPS
logP0.27ALOGPS
logP0.044ChemAxon
logS-0.7ALOGPS
pKa (Strongest Basic)10.51ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity36.58 m³·mol⁻¹ChemAxon
Polarizability15.18 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-001i-9000000000-c85b1ab3c5c1532becccNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-001i-9000000000-1eb8493bdcfab1196a0eNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-001i-9000000000-85f5487a61acc057e55cNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-014i-1900000000-81aad6b83772d1699a44Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-001i-9000000000-5f413b6d4b08e747b331Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0gb9-1900000000-91ea44a557800710025bNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uyi-5900000000-121a0d0475716298b764Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-84650e329a31fea95b43Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-7373b2033444c0f6e101Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-1900000000-33ea44cad12ca1032d20Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014m-9100000000-b02b3da737976d4d3088Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0uxr-3900000000-6e0f3de6909c39ca9825Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-053r-9100000000-ab00155c9756e239e2abNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4l-9000000000-11adb4256404106ec5daNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-60f6277501ddf1524c96Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014i-0900000000-4799317e2b0426084cc4Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014l-9500000000-1f98cd9f30b307f969f9Not AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot 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
722.0Log mg/kg[410:1300]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
233BrushesPersonal care & cosmeticsNot Available
494Food contact materialsFood, food processing & cookwareNot Available
495CeilingsBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
505AmplifiersElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
507Auxiliary DevicesElectrical & Electronic EquipmentNot Available
508CoilsElectrical & Electronic EquipmentNot Available
510Communication Cables Or ConductorsElectrical & Electronic EquipmentNot Available
513Cores Yokes Or ArmaturesElectrical & Electronic EquipmentNot Available
517Electric SwitchesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
526LoudspeakersElectrical & Electronic EquipmentNot Available
527MagnetsElectrical & Electronic EquipmentNot Available
529Power CablesElectrical & Electronic EquipmentNot Available
531RelaysElectrical & Electronic EquipmentNot Available
539Video GamesElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
552Processing MeatsFood, food processing & cookwareNot Available
555Bleaching AgentsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
579Manufacture Of Iron Or SteelIndustrial manufacturing & chemical processingNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
581Paper Making MachinesIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
617Lip Care ProductsPersonal care & cosmeticsNot Available
635ButtonsTextiles, leather & furnishingsNot Available
638Decorating TextilesTextiles, leather & furnishingsNot Available
640Embroidering And TuftingTextiles, leather & furnishingsNot Available
641Foam DyeingTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
643HeadwearTextiles, leather & furnishingsNot Available
647Multicolour DyeingTextiles, leather & furnishingsNot Available
652RopesTextiles, leather & furnishingsNot Available
653SewingTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
658Touch FastenersTextiles, leather & furnishingsNot Available
659Transfer PrintingTextiles, leather & furnishingsNot Available
662Yarns Or ThreadsTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Carbonic anhydrase 4 structureClick to view 3D structureCarbonic anhydrase 4P22748HumansPredicted (SEA)5.99439
Carbonic anhydrase 7 structureClick to view 3D structureCarbonic anhydrase 7P43166HumansPredicted (SEA)15.6477
Carbonic anhydrase 6 structureClick to view 3D structureCarbonic anhydrase 6P23280HumansPredicted (SEA)8.32987
Carbonic anhydrase 14 structureClick to view 3D structureCarbonic anhydrase 14Q9ULX7HumansPredicted (SEA)11.0546
Click to view 3D structureCarbonic anhydrase 5B, mitochondrialQ9Y2D0HumansPredicted (SEA)8.40772
Click to view 3D structureCarbonic anhydrase 5A, mitochondrialP35218HumansPredicted (SEA)9.03051
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)36.4334
Click to view 3D structureSpermine synthaseQ3SZA5Bos taurusPredicted (SEA)0.0778492
Click to view 3D structureMitochondrial 2-oxodicarboxylate carrierQ8BZ09Mus musculusPredicted (SEA)0.0778492
Click to view 3D structureDeoxyhypusine synthaseQ9GSW0Plasmodium falciparumPredicted (SEA)0.389246
Click to view 3D structureCarbonic anhydrase 15Q99N23Mus musculusPredicted (SEA)14.3243
Click to view 3D structureSodium- and chloride-dependent GABA transporter 2P31646Rattus norvegicusPredicted (SEA)0.778492
Click to view 3D structurePutative agmatine deiminaseQ8DW17Streptococcus mutans serotype c (strain ATCC 700610 / UA159)Predicted (SEA)0.0778492
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)172.28
Click to view 3D structureCarbonic anhydrase 13Q9D6N1Mus musculusPredicted (SEA)45.6196
Click to view 3D structureDeoxyhypusine synthaseQ6AY53Rattus norvegicusPredicted (SEA)0.467095
Carbonic anhydrase 3 structureClick to view 3D structureCarbonic anhydrase 3P07451HumansPredicted (SEA)98.635
Click to view 3D structureAcetylpolyamine amidohydrolaseQ48935Mycoplana ramosaPredicted (SEA)3.65891
Click to view 3D structurePolyamine oxidase 1O64411Zea maysPredicted (SEA)4.5931
Click to view 3D structureIsopentenyl-diphosphate Delta-isomerase 1O35760Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureFarnesyl pyrophosphate synthaseP05369Rattus norvegicusPredicted (SEA)1.40129
Click to view 3D structureOrnithine decarboxylaseP09057Rattus norvegicusPredicted (SEA)0.0778492
Deoxyhypusine synthase structureClick to view 3D structureDeoxyhypusine synthaseP49366HumansPredicted (SEA)2.02408
Click to view 3D structurePutative amino acid permease/transporterD5FGE8Trypanosoma cruziPredicted (SEA)23.2769
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3726.18
Concentrations
Not Available
External Links
DrugBank IDDB03260
HMDB IDHMDB0244244
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkHexamethylenediamine
Chemspider ID13835579
ChEBI ID39618
PubChem Compound ID16402
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=21527495
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22986425
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=23530439
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=23933844
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=24064415
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=6182245
7. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.