ContaminantDB: Morpholine, 4-methyl-, 4-oxide

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:39:09 UTC

Update Date

2016-11-09 01:15:06 UTC

Accession Number

CHEM014930

Identification

Common Name

Morpholine, 4-methyl-, 4-oxide

Class

Small Molecule

Description

Contaminant Sources

HPV EPA Chemicals
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
4-Methylmorpholine N-oxide	ChEBI
4-Methylmorpholine-4-oxide	ChEBI
N-Methylmorpholine 4-oxide	ChEBI
N-Methylmorpholine oxide	ChEBI
NMO	ChEBI
4-MMPNO	MeSH
NMO CPD	MeSH
N-Methylmorpholine N-oxide	MeSH

Chemical Formula

C₅H₁₁NO₂

Average Molecular Mass

117.148 g/mol

Monoisotopic Mass

117.079 g/mol

CAS Registry Number

7529-22-8

IUPAC Name

4-methylmorpholin-4-ium-4-olate

Traditional Name

N-methylmorpholine N-oxide

SMILES

C[N+]1([O-])CCOCC1

InChI Identifier

InChI=1S/C5H11NO2/c1-6(7)2-4-8-5-3-6/h2-5H2,1H3

InChI Key

LFTLOKWAGJYHHR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as morpholines. These are organic compounds containing a morpholine moiety, which consists of a six-member aliphatic saturated ring with the formula C4H9NO, where the oxygen and nitrogen atoms lie at positions 1 and 4, respectively.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Oxazinanes

Sub Class

Morpholines

Direct Parent

Morpholines

Alternative Parents

Substituents

Morpholine
Trialkyl amine oxide
N-oxide
Dialkyl ether
Ether
Trisubstituted n-oxide
Azacycle
Oxacycle
Organooxygen compound
Organic nitrogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organopnictogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

morpholine N-oxide (CHEBI:52093 )

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	59.4 g/L	ALOGPS
logP	-1.7	ALOGPS
logP	-1.2	ChemAxon
logS	-0.29	ALOGPS
pKa (Strongest Basic)	3.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	32.29 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.11 m³·mol⁻¹	ChemAxon
Polarizability	12.08 Å³	ChemAxon
Number of Rings	1	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	splash10-014i-0900000000-e85903233985d72ef745	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0900000000-a67c349afd845056eba3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxt-9300000000-951797e958472d764ba8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0900000000-c41acb25f5669db8337f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-0900000000-e908718579f77c1d21f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-0f7febbd495aa34478b5	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

52093

PubChem Compound ID

82029

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Morpholine, 4-methyl-, 4-oxide (CHEM014930)

Structure for CHEM014930: Morpholine, 4-methyl-, 4-oxide