Diethylcarbamoyl chloride (CED0025278)

Record Information

Version

1.0

Creation Date

2016-05-22 07:14:52 UTC

Update Date

2026-08-22 19:44:18 UTC

Accession Number

CHEM020585

Identification

Common Name

Diethylcarbamoyl chloride

Class

Small Molecule

Description

Diethylcarbamoyl chloride is an organic compound with the chemical formula C5H10ClNO and an average molecular weight of 135.59 g/mol. Diethylcarbamoyl chloride belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance has been identified in or released from 11 recorded sources across several sectors. Within the electrical and electronic equipment category, it is associated with amplifiers, antennas, colour television systems, electric switches, fixed capacitors and their manufacture, and three additional sources. In the area of food, food processing and cookware, the compound is linked to food preservation and fermentation processes for beer. Additionally, it is found in building and construction contexts, specifically regarding stairs and ramps.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Diethylcarbamoyl chloride	MeSH

Chemical Formula

C₅H₁₀ClNO

Average Molecular Mass

135.590 g/mol

Monoisotopic Mass

135.045 g/mol

CAS Registry Number

88-10-8

IUPAC Name

N,N-diethylcarbamoyl chloride

Traditional Name

carbamic chloride, diethyl-

SMILES

CCN(CC)C(Cl)=O

InChI Identifier

InChI=1S/C5H10ClNO/c1-3-7(4-2)5(6)8/h3-4H2,1-2H3

InChI Key

OFCCYDUUBNUJIB-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

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

Molecular Framework

Aliphatic acyclic 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

Property	Value	Source
Water Solubility	129 g/L	ALOGPS
logP	1.03	ALOGPS
logP	1.14	ChemAxon
logS	-0.02	ALOGPS
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	34.47 m³·mol⁻¹	ChemAxon
Polarizability	13.56 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1900000000-83e1886f83864a0a7a70	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-3900000000-34f37fac27ae8f06c806	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9000000000-390f706b1a0205c53228	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-001i-3900000000-2653a161ba6d755461a6	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-053r-5900000000-4708e083d8cb57b24ab5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-9000000000-99aea5e367c15e4a5160	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
260.0	Log mg/kg	[150:460]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
509	Colour Television Systems	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
521	Fixed Capacitors And Their Manufacture	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
544	Fermentation Processes For Beer	Food, food processing & cookware	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
580	Manufacture Preparation Of Tobacco Products	Industrial manufacturing & chemical processing	Not Available
596	Acaricides	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
644	Hook Or Eye Fasteners	Textiles, leather & furnishings	Not Available
652	Ropes	Textiles, leather & furnishings	Not Available
662	Yarns Or Threads	Textiles, leather & furnishings	Not Available

Pathways

0 pathways

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	Gasdermin-D	P57764	Humans	Predicted (SEA)	0.233548
Click to view 3D structure	Gasdermin-D	Q9D8T2	Mus musculus	Predicted (SEA)	0.233548
Click to view 3D structure	Carbamate kinase	O97438	Giardia intestinalis	Predicted (SEA)	0.155698
Click to view 3D structure	3-ketoacyl-CoA synthase 20	Q9FG87	Arabidopsis thaliana	Predicted (SEA)	0.311397
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	1496.42
Click to view 3D structure	Fructose-1,6-bisphosphatase 1	P09467	Humans	Predicted (SEA)	113.426
Click to view 3D structure	Lysine-specific demethylase 5A	P29375	Humans	Predicted (SEA)	262.43
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	1985.86
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	2383.9
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	1816.07
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	2036.92
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	1601.12
Click to view 3D structure	D(3) dopamine receptor	P35462	Humans	Predicted (SEA)	4383.53
Click to view 3D structure	5-hydroxytryptamine receptor 6	P50406	Humans	Predicted (SEA)	3409.8
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	3869.5
Click to view 3D structure	Muscarinic acetylcholine receptor M2	P08172	Humans	Predicted (SEA)	3462.03
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	4136.05
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	3686.08
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	4235.78
Click to view 3D structure	Alpha-2A adrenergic receptor	P08913	Humans	Predicted (SEA)	3794.37
Click to view 3D structure	D(2) dopamine receptor	P14416	Humans	Predicted (SEA)	5286.51
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	1565.78
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	2091.57
Click to view 3D structure	Histone-lysine N-methyltransferase EHMT2	Q96KQ7	Humans	Predicted (SEA)	783.397
Click to view 3D structure	Transporter	Q63380	Rattus norvegicus	Predicted (SEA)	578.809