ContaminantDB: MORPHOLINE

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

Record Information

Version

1.0

Creation Date

2016-05-19 02:18:13 UTC

Update Date

2016-11-09 01:09:49 UTC

Accession Number

CHEM006833

Identification

Common Name

MORPHOLINE

Class

Small Molecule

Description

An organic heteromonocyclic compound whose six-membered ring contains four carbon atoms and one nitrogen atom and one oxygen atom that lies opposite to each other; the parent compound of the morpholine family.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
OECD HPV Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1,4-Oxazinane	ChEBI
1-Oxa-4-azacyclohexane	ChEBI
Diethylene imidoxide	ChEBI
Diethylene oximide	ChEBI
Diethylenimide oxide	ChEBI
Tetrahydro-1,4-oxazine	ChEBI
Tetrahydro-p-oxazine	ChEBI
C4H9NO	HMDB
Diethyleneimide oxide	HMDB
Drewamine	HMDB
Morpholine ON rasta resin	HMDB
Morpholine, 4-soya alkyl derivs.	HMDB
Morpholine, pract	HMDB
Morpholine,reag	HMDB
tetrahydro-1, 4-Isoxazine	HMDB
tetrahydro-1,4-Isoxazine	HMDB
tetrahydro-2H-1,4-Oxazine	HMDB
tetrahydro-4H-1,4-Oxazine	HMDB
tetrahydro-4H-1-4-Oxazine	HMDB
tetrahydro-P-Isoxazine	HMDB
tetryhydro-2H-1,4-Oxazine	HMDB
Morpholine hydroiodide	MeSH
Morpholine phosphate	MeSH
Morpholine phosphate (3:1)	MeSH
Morpholine sulfite (1:1)	MeSH
Morpholine phosphonate (1:1)	MeSH
Morpholine hydrochloride	MeSH

Chemical Formula

C₄H₉NO

Average Molecular Mass

87.120 g/mol

Monoisotopic Mass

87.068 g/mol

CAS Registry Number

110-91-8

IUPAC Name

morpholine

Traditional Name

morpholine

SMILES

C1COCCN1

InChI Identifier

InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2

InChI Key

YNAVUWVOSKDBBP-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
Oxacycle
Azacycle
Secondary amine
Ether
Secondary aliphatic amine
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

morpholines (CHEBI:34856 )
saturated organic heteromonocyclic parent (CHEBI:34856 )

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	691 g/L	ALOGPS
logP	-0.75	ALOGPS
logP	-0.41	ChemAxon
logS	0.9	ALOGPS
pKa (Strongest Basic)	8.51	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	21.26 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	23.77 m³·mol⁻¹	ChemAxon
Polarizability	9.47 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-002f-9000000000-b65c7b581aaa4676519a	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-000i-9000000000-ef7788592c659129990d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-000i-9000000000-fa3afe36b2df6e4593fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-9000000000-58e574ab622956c50395	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-e73f2477ce8fb7939c1b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4m-9000000000-38096611fa99000759d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-d26d9243d18f362a37a8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-4fc73f256c5e047e2f41	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-195f05bda7c7e90b6f9f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-720381717a40ec4180f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000l-9000000000-a109f0a2ec47901be6f1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-d8d1e2618dc14d43ea12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-9000000000-77ccc2ec4dc634a6847e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9000000000-9c16c25e0ab0509c283c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-052f-9000000000-0be19b7c3230f2ff7121	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	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	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	13C NMR Spectrum	Not Available	Spectrum
1D NMR	1H NMR Spectrum	Not Available	Spectrum