1,2-Cyclohexanediamine (CED0012330)

Record Information
Version1.0
Creation Date2016-05-22 04:05:50 UTC
Update Date2026-08-23 07:15:38 UTC
Accession NumberCHEM017249
Identification
Common Name1,2-Cyclohexanediamine
ClassSmall Molecule
Description
1,2-Cyclohexanediamine belongs to the cyclohexylamines, a subclass of organonitrogen compounds within the organic compounds. This organic nitrogen compound has the chemical formula C6H14N2 and an average molecular weight of 114.19 g/mol. In industrial applications, the compound serves as a solvent and a binder. It is utilized in the production of plastics, specifically in the manufacture of polyurethane and polyamide. 1,2-Cyclohexanediamine has been identified in 12 recorded sources. Within the building and construction sector, it is found in ceilings, fencing, floors, ladders, roofs, and four additional sources. It is also present in electrical and electronic equipment, including antennas and adjustable resistors. Additionally, the compound has been detected in drinking water and water supply systems. The recorded route of exposure for this substance is oral.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1,2-DACHHMDB
1,2-CyclohexanediamineHMDB
1,2-Cyclohexanediamine, (cis)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-(R)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-(S)-isomerHMDB
1,2-Cyclohexanediamine, (trans)-isomerHMDB
Cyclohexane-1,2-diamineHMDB
DachHMDB
Meso-1,2-diaminocyclohexaneHMDB
trans-1,2-CyclohexanediamineHMDB
trans-1,2-DiaminocyclohexaneHMDB
1,2-DiaminocyclohexaneHMDB
Chemical FormulaC6H14N2
Average Molecular Mass114.192 g/mol
Monoisotopic Mass114.116 g/mol
CAS Registry Number694-83-7
IUPAC Namecyclohexane-1,2-diamine
Traditional Name1,2-cyclohexanediamine
SMILESNC1CCCCC1N
InChI IdentifierInChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2
InChI KeySSJXIUAHEKJCMH-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexylamines. These are organic compounds containing a cyclohexylamine moiety, which consist of a cyclohexane ring attached to an amine group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassCyclohexylamines
Direct ParentCyclohexylamines
Alternative Parents
Substituents
  • Cyclohexylamine
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Amine
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic 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 Solubility86.9 g/LALOGPS
logP-0.28ALOGPS
logP-0.008ChemAxon
logS-0.12ALOGPS
pKa (Strongest Basic)9.99ChemAxon
Physiological Charge2ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area52.04 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity33.95 m³·mol⁻¹ChemAxon
Polarizability13.71 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
Predicted GC-MSPredicted GC-MS Spectrumsplash10-056u-9100000000-e299d058c89362631178Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-014j-8900000000-4cfc6031a4d1dfec5505Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9300000000-0c077b35efa01015c5c9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-052f-9000000000-3ca2d69fdc4d7343e5a6Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-1900000000-97d2aba35864e02f759aNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-3900000000-fe162101cf5b93393624Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03dj-9200000000-4c797dfb20393f1a2613Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00kb-9600000000-564c8bcfe4f911b4c8d8Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-001j-9000000000-f695e35344edb649d492Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a59-9000000000-6f50ea74fc9a8628da68Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-3a451b877d85d870bcb0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-3a451b877d85d870bcb0Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-03di-0900000000-aab03f285f7075ac07f3Not 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
241.0Log mg/kg[140:430]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
115Drinking waterDrinking water & water supplyNot Available
495CeilingsBuilding & ConstructionNot Available
496FencingBuilding & ConstructionNot Available
497FloorsBuilding & ConstructionNot Available
498LaddersBuilding & ConstructionNot Available
499RoofsBuilding & ConstructionNot Available
500Stairs And RampsBuilding & ConstructionNot Available
501Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
502Sunshades Awnings Or Outside ScreensBuilding & ConstructionNot Available
503Tents Or CanopiesBuilding & ConstructionNot Available
504Adjustable ResistorsElectrical & Electronic EquipmentNot Available
506AntennasElectrical & Electronic EquipmentNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSpermidine synthaseQ6QA75Sus scrofaPredicted (SEA)0.233548
Click to view 3D structureSpermidine synthaseQ4CXJ6Trypanosoma cruzi (strain CL Brener)Predicted (SEA)0.233548
Click to view 3D structureSpermidine synthaseQ9NFS5Plasmodium falciparumPredicted (SEA)0.233548
Ornithine aminotransferase, mitochondrial structureClick to view 3D structureOrnithine aminotransferase, mitochondrialP04181HumansPredicted (SEA)3.26967
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)2978.12
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)4083.11
Amine oxidase [flavin-containing] A structureClick to view 3D structureAmine oxidase [flavin-containing] AP21397HumansPredicted (SEA)3396.8
All-trans-retinol dehydrogenase [NAD(+)] ADH4 structureClick to view 3D structureAll-trans-retinol dehydrogenase [NAD(+)] ADH4P08319HumansPredicted (SEA)10.6653
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)4571.93
Lysine-specific histone demethylase 1A structureClick to view 3D structureLysine-specific histone demethylase 1AO60341HumansPredicted (SEA)3147.37
Stromelysin-1 structureClick to view 3D structureStromelysin-1P08254HumansPredicted (SEA)5069.54
Cytochrome P450 2C19 structureClick to view 3D structureCytochrome P450 2C19P33261HumansPredicted (SEA)7513.23
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)6463.04
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)4754.95
Cytochrome P450 2B6 structureClick to view 3D structureCytochrome P450 2B6P20813HumansPredicted (SEA)6153.51
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7656.55
Tyrosine-protein kinase SYK structureClick to view 3D structureTyrosine-protein kinase SYKP43405HumansPredicted (SEA)7298.52
Vascular endothelial growth factor receptor 2 structureClick to view 3D structureVascular endothelial growth factor receptor 2P35968HumansPredicted (SEA)7565.54
Aurora kinase B structureClick to view 3D structureAurora kinase BQ96GD4HumansPredicted (SEA)7465.27
Receptor-type tyrosine-protein kinase FLT3 structureClick to view 3D structureReceptor-type tyrosine-protein kinase FLT3P36888HumansPredicted (SEA)7535.57
Tyrosine-protein kinase JAK3 structureClick to view 3D structureTyrosine-protein kinase JAK3P52333HumansPredicted (SEA)7504.74
Proto-oncogene tyrosine-protein kinase receptor Ret structureClick to view 3D structureProto-oncogene tyrosine-protein kinase receptor RetP07949HumansPredicted (SEA)7454.69
Tyrosine-protein kinase JAK2 structureClick to view 3D structureTyrosine-protein kinase JAK2O60674HumansPredicted (SEA)7518.29
Dual specificity protein kinase CLK2 structureClick to view 3D structureDual specificity protein kinase CLK2P49760HumansPredicted (SEA)7437.33
Matrix metalloproteinase-9 structureClick to view 3D structureMatrix metalloproteinase-9P14780HumansPredicted (SEA)6563.94
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0243564
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 ID4449
ChEBI IDNot Available
PubChem Compound ID4610
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. 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.