ContaminantDB: Nitrogen mustard N-oxide

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-20 16:11:52 UTC

Update Date

2016-11-09 01:15:19 UTC

Accession Number

CHEM016031

Identification

Common Name

Nitrogen mustard <i>N</i>-oxide

Class

Small Molecule

Description

Contaminant Sources

IARC Carcinogens Group 2B
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
NSC 762	MeSH
Mechlorethamine hydrochloride N oxide	MeSH
Mitomen	MeSH
Mechlorethamine N oxide	MeSH
Mechlorethamine	MeSH
N-Oxide, nitrogen mustard	MeSH
Chlormethine	MeSH
NSC-762	MeSH
Nitromin	MeSH
Embichin	MeSH
Mechlorethamine hydrochloride	MeSH
Nitrogranulogen	MeSH
Cloramin	MeSH
Caryolysine	MeSH
Mustargen	MeSH
Mechlorethamine hydrochloride N-oxide	MeSH
Hydrochloride, mechlorethamine	MeSH
Bis(2-chloroethyl)methylamine	MeSH
Mechlorethamine N-oxide	MeSH
Nitrogen mustard N oxide	MeSH
Methylchlorethamine	MeSH
Mustine	MeSH
Mechlorethamine oxide	MeSH
Chlorethazine	MeSH
Hydrochloride N-oxide, mechlorethamine	MeSH
Nitrogen mustard	MeSH
N-Oxide, mechlorethamine hydrochloride	MeSH
Merck brand OF mechlorethamine hydrochloride	MeSH
Nitrogen mustard N-oxide	MeSH
Merck frosst brand OF mechlorethamine hydrochloride	MeSH

Chemical Formula

C₅H₁₁Cl₂NO

Average Molecular Mass

172.050 g/mol

Monoisotopic Mass

171.022 g/mol

CAS Registry Number

126-85-2

IUPAC Name

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide

Traditional Name

2-chloro-N-(2-chloroethyl)-N-methylethanamine oxide

SMILES

CN(=O)(CCCl)CCCl

InChI Identifier

InChI=1S/C5H11Cl2NO/c1-8(9,4-2-6)5-3-7/h2-5H2,1H3

InChI Key

AFLXUQUGROGEFA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as nitrogen mustard compounds. Nitrogen mustard compounds are compounds having two beta-haloalkyl groups bound to a nitrogen atom.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Nitrogen mustard compounds

Direct Parent

Nitrogen mustard compounds

Alternative Parents

Substituents

Nitrogen mustard
Trialkyl amine oxide
Trisubstituted n-oxide
N-oxide
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organic zwitterion
Organochloride
Organohalogen compound
Alkyl halide
Alkyl chloride
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

nitrogen mustard (CHEBI:82354 )

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	1.04 g/L	ALOGPS
logP	-0.36	ALOGPS
logP	0.39	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	19.1	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.88 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	40.72 m³·mol⁻¹	ChemAxon
Polarizability	16.48 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0229-9500000000-b163b4d39a3f4009d8c2	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b221ccc6c62307dedae6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0229-3900000000-921c1db18f9d716becb8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dl-9100000000-8c80ca1b4ff364f1ec2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0900000000-fe577a6612b9905a8b94	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-2900000000-ab772ffc1794bdea55ac	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-9400000000-576673fd8f63c1125742	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum
1D NMR	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

9335

Kegg Compound ID

C19274

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Nitrogen mustard <i>N</i>-oxide (CHEM016031)

Structure for CHEM016031: Nitrogen mustard <i>N</i>-oxide