ChemFOnt: Showing chemical card for N-(2-Hydroxyethyl)-morpholine N-oxide (CFc000041577)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 19:43:38 UTC

Chemfont ID

CFc000041577

Molecule Identification

Common Name

N-(2-Hydroxyethyl)-morpholine N-oxide

Definition

897

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₆H₁₃NO₃

Average Molecular Weight

147.1723

Monoisotopic Molecular Weight

147.089543287

IUPAC Name

2-(morpholin-4-yloxy)ethan-1-ol

Traditional Name

2-(morpholin-4-yloxy)ethanol

CAS Registry Number

Not Available

SMILES

OCCON1CCOCC1

InChI Identifier

InChI=1S/C6H13NO3/c8-3-6-10-7-1-4-9-5-2-7/h8H,1-6H2

InChI Key

WTPGFRPRHSDKNE-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
N-organohydroxylamine
Ether
Dialkyl ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary alcohol
Organooxygen compound
Organonitrogen compound
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (HMDB: HMDB0061157)

Organ

Liver (HMDB: HMDB0061157)
Kidney (HMDB: HMDB0061157)

Excreta

Biofluid or Excreta

Urine (HMDB: HMDB0061157)

Cellular substructure

Cytoplasm (HMDB: HMDB0061157)

Source

Endogenous

Endogenous (HMDB: HMDB0061157)

Process

Naturally occurring process

Biological process

Biochemical pathway

Metabolic pathway

Mycophenolic Acid Metabolism Pathway (PathBank: SMP0000652)

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	883 g/L	ALOGPS
logP	-0.66	ALOGPS
logP	-1.1	ChemAxon
logS	0.78	ALOGPS
pKa (Strongest Acidic)	15.05	ChemAxon
pKa (Strongest Basic)	0.28	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.93 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	36.31 m³·mol⁻¹	ChemAxon
Polarizability	15.36 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0061157

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

130392110

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for N-(2-Hydroxyethyl)-morpholine N-oxide (CFc000041577)

MOL for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

3D MOL for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

3D SDF for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

3D-SDF for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

PDB for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

3D PDB for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

SMILES for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

INCHI for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

Structure for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)

3D Structure for CFc000041577 (N-(2-Hydroxyethyl)-morpholine N-oxide)