4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexane-1-carboxylic acid (CED0230825)

Record Information
Version1.0
Creation Date2026-08-26 18:40:26 UTC
Update Date2026-08-26 18:40:26 UTC
Accession NumberCHEM274635
Identification
Common Name4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexane-1-carboxylic acid
ClassSmall Molecule
Description
4-[[2-chloroethyl(nitroso)carbamoyl]amino]cyclohexane-1-carboxylic acid belongs to the ureas, a subclass of organic carbonic acids and derivatives within the organic compounds. This compound has the chemical formula C10H16ClN3O4 and an average molecular weight of 277.70 g/mol. It has been identified in one recorded source, specifically associated with food, food processing and cookware in the treatment of hops.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC10H16ClN3O4
Average Molecular MassNot Available
Monoisotopic Mass277.083 g/mol
CAS Registry Number42558-94-1
IUPAC NameNot Available
Traditional NameNot Available
SMILESC1CC(CCC1C(=O)O)NC(=O)N(CCCl)N=O
InChI IdentifierInChI=1S/C10H16ClN3O4/c11-5-6-14(13-18)10(17)12-8-3-1-7(2-4-8)9(15)16/h7-8H,1-6H2,(H,12,17)(H,15,16)
InChI KeyVGKZBAMIYUHSMU-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
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
5105.0Log mg/kg[2900:9100]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
553Treatment Of HopsFood, food processing & cookwareNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Mitofusin-2 structureClick to view 3D structureMitofusin-2O95140HumansPredicted (SEA)81.6638
72 kDa type IV collagenase structureClick to view 3D structure72 kDa type IV collagenaseP08253HumansPredicted (SEA)2338.43
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)3961.44
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)4366.48
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)4089.03
Click to view 3D structureEpoxide hydrolase 1Q9D379Mus musculusPredicted (SEA)92.1735
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)4866.28
Click to view 3D structureEpoxide hydrolase 1P07099HumansPredicted (SEA)381.383
Adiponectin receptor protein 2 structureClick to view 3D structureAdiponectin receptor protein 2Q86V24HumansPredicted (SEA)499.558
Adiponectin receptor protein 1 structureClick to view 3D structureAdiponectin receptor protein 1Q96A54HumansPredicted (SEA)499.558
Carbonic anhydrase 9 structureClick to view 3D structureCarbonic anhydrase 9Q16790HumansPredicted (SEA)2949.86
Carbonic anhydrase 2 structureClick to view 3D structureCarbonic anhydrase 2P00918HumansPredicted (SEA)3417.97
Carbonic anhydrase 12 structureClick to view 3D structureCarbonic anhydrase 12O43570HumansPredicted (SEA)2746.29
D(4) dopamine receptor structureClick to view 3D structureD(4) dopamine receptorP21917HumansPredicted (SEA)4310.2
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)3856.65
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)4622.84
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)7050.73
Carbonic anhydrase 1 structureClick to view 3D structureCarbonic anhydrase 1P00915HumansPredicted (SEA)3291.62
Glucose-induced degradation protein 4 homolog structureClick to view 3D structureGlucose-induced degradation protein 4 homologQ8IVV7HumansPredicted (SEA)294.737
Bifunctional epoxide hydrolase 2 structureClick to view 3D structureBifunctional epoxide hydrolase 2P34913HumansPredicted (SEA)2533.37
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)5749.79
Click to view 3D structureProtein RecAP9WHJ3Mycobacterium tuberculosisPredicted (SEA)3496.52
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)4424.17
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)5230.92
Interstitial collagenase structureClick to view 3D structureInterstitial collagenaseP03956HumansPredicted (SEA)3798.5
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available