ContaminantDB: Dimethylcarbamyl chloride

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-19 01:33:33 UTC

Update Date

2026-08-22 13:17:15 UTC

Accession Number

CHEM004057

Identification

Common Name

Dimethylcarbamyl chloride

Class

Small Molecule

Description

Dimethylcarbamyl chloride is an organic compound with the formula C3H6ClNO and an average molecular weight of 107.54 g/mol. Dimethylcarbamyl chloride belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. This substance is found in or released from five recorded sources, including drinking water and water supply (drinking water), as well as electrical and electronic equipment, specifically hybrid capacitors, fixed capacitors and their manufacture, electrodes, and conductors or conductive bodies characterised by the conductive materials. The recorded exposure route for this compound is oral.

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 2A
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
Dimethylcarbamyl chloride	MeSH
Dimethylcarbamoyl chloride	MeSH

Chemical Formula

C₃H₆ClNO

Average Molecular Mass

107.540 g/mol

Monoisotopic Mass

107.014 g/mol

CAS Registry Number

79-44-7

IUPAC Name

N,N-dimethylcarbamoyl chloride

Traditional Name

dimethylcarbamyl chloride

SMILES

CN(C)C(Cl)=O

InChI Identifier

InChI=1S/C3H6ClNO/c1-5(2)3(4)6/h1-2H3

InChI Key

YIIMEMSDCNDGTB-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

halide (CHEBI:82280 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	287 g/L	ALOGPS
logP	0	ALOGPS
logP	0.42	ChemAxon
logS	0.43	ALOGPS
pKa (Strongest Basic)	-3.7	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	0	ChemAxon
Refractivity	24.97 m³·mol⁻¹	ChemAxon
Polarizability	9.69 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0900000000-25aefeadce4d4c454840	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0900000000-1f11a4687afead3e1417	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-6900000000-77c0868ffbba5d9882b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-9a2eec96f1bdbd7830f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-3900000000-52ba8eba92681eb02fb4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4r-9800000000-999d796baa69dc156c5e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6598

Kegg Compound ID

C19175

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Dimethylcarbamyl chloride (CHEM004057)

Structure for CHEM004057: Dimethylcarbamyl chloride