Cyclohexylethylcarbamoyl chloride (CED0000333)

Record Information

Version

1.0

Creation Date

2026-03-26 22:37:44 UTC

Update Date

2026-08-25 13:29:27 UTC

SynCED ID

CED0000333

Secondary Accession Numbers

CHEM056606

Identification

Common Name

Cyclohexylethylcarbamoyl chloride

Class

Small Molecule

Description

Cyclohexylethylcarbamoyl chloride is an organic compound with the formula C9H16Cl1N1O1 and an average molecular weight of 189.68 g/mol. Cyclohexylethylcarbamoyl chloride belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been found in or released from one recorded source: drinking water and water supply, specifically drinking water. The recorded exposure route for this compound is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₉H₁₆Cl₁N₁O₁

Average Molecular Mass

189.680 g/mol

Monoisotopic Mass

189.092 g/mol

CAS Registry Number

62899-75-6

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C9H16ClNO/c1-2-11(9(10)12)8-6-4-3-5-7-8/h8H,2-7H2,1H3

InChI Key

ONKIPJDBUYZQMP-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as carbamic acid halides. Carbamic acid halides are compounds containing a carbamic acid derivative linked to a halogen atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Carbamic acid halides

Alternative Parents

Substituents

Carbamic acid halide
Organic nitrogen compound
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
467.0 Log mg/kg [260:830]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P11229	Humans	Predicted (SEA)	Prediction Confidence Score 0.263 Applicability Domain 0.311 Statistical Significance 0.0924 Supporting Reference Compounds 385 E-value 719.249
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.311 Statistical Significance 0.101 Supporting Reference Compounds 373 E-value 786.433
Click to view 3D structure	Muscarinic acetylcholine receptor M4	P08173	Humans	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.311 Statistical Significance 0.0791 Supporting Reference Compounds 297 E-value 615.554
Click to view 3D structure	All-trans-retinol dehydrogenase [NAD(+)] ADH4	P08319	Humans	Predicted (SEA)	Prediction Confidence Score 0.257 Applicability Domain 0.257 Low confidence Statistical Significance 2.00e-04 Supporting Reference Compounds 1 E-value 1.55698
Click to view 3D structure	Muscarinic acetylcholine receptor M3	P20309	Humans	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.311 Statistical Significance 0.0953 Supporting Reference Compounds 310 E-value 742.214
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.311 Statistical Significance 0.0314 Supporting Reference Compounds 109 E-value 244.369
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P10980	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.311 Statistical Significance 0.019 Supporting Reference Compounds 98 E-value 147.68
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	Prediction Confidence Score 0.252 Applicability Domain 0.311 Statistical Significance 0.2046 Supporting Reference Compounds 562 E-value 1593.03
Click to view 3D structure	Epoxide hydrolase 1	Q9D379	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.243 Applicability Domain 0.293 Low confidence Statistical Significance 0.0064 Supporting Reference Compounds 8 E-value 49.5121
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.356 Statistical Significance 0.1176 Supporting Reference Compounds 226 E-value 915.663
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	Prediction Confidence Score 0.241 Applicability Domain 0.356 Statistical Significance 0.1178 Supporting Reference Compounds 227 E-value 917.22
Click to view 3D structure	Muscarinic acetylcholine receptor M5	P08912	Humans	Predicted (SEA)	Prediction Confidence Score 0.24 Applicability Domain 0.311 Statistical Significance 0.1508 Supporting Reference Compounds 266 E-value 1173.89
Click to view 3D structure	Monoglyceride lipase	Q99685	Humans	Predicted (SEA)	Prediction Confidence Score 0.237 Applicability Domain 0.314 Statistical Significance 0.0552 Supporting Reference Compounds 76 E-value 429.806
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.256 Low confidence Statistical Significance 0.2048 Supporting Reference Compounds 372 E-value 1594.04
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.256 Low confidence Statistical Significance 0.2506 Supporting Reference Compounds 472 E-value 1950.75
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.256 Low confidence Statistical Significance 0.186 Supporting Reference Compounds 332 E-value 1448.07
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.235 Applicability Domain 0.256 Low confidence Statistical Significance 0.2115 Supporting Reference Compounds 407 E-value 1646.28
Click to view 3D structure	5-hydroxytryptamine receptor 2B	P41595	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.311 Statistical Significance 0.3848 Supporting Reference Compounds 686 E-value 2995.95
Click to view 3D structure	72 kDa type IV collagenase	P08253	Humans	Predicted (SEA)	Prediction Confidence Score 0.234 Applicability Domain 0.256 Low confidence Statistical Significance 0.2514 Supporting Reference Compounds 400 E-value 1956.82
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.311 Statistical Significance 0.4122 Supporting Reference Compounds 861 E-value 3209.33
Click to view 3D structure	5-hydroxytryptamine receptor 2A	P28223	Humans	Predicted (SEA)	Prediction Confidence Score 0.233 Applicability Domain 0.311 Statistical Significance 0.467 Supporting Reference Compounds 955 E-value 3635.56
Click to view 3D structure	Sphingosine 1-phosphate receptor 1	P21453	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.356 Statistical Significance 0.1226 Supporting Reference Compounds 126 E-value 954.354
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	Prediction Confidence Score 0.232 Applicability Domain 0.255 Low confidence Statistical Significance 0.3416 Supporting Reference Compounds 527 E-value 2659.17
Click to view 3D structure	Epoxide hydrolase 1	P07099	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.293 Low confidence Statistical Significance 0.0324 Supporting Reference Compounds 18 E-value 252.231
Click to view 3D structure	Triacylglycerol hydrolase DDHD2	O94830	Humans	Predicted (SEA)	Prediction Confidence Score 0.227 Applicability Domain 0.227 Low confidence Statistical Significance 0.0117 Supporting Reference Compounds 1 E-value 91.2393