ContaminantDB: pramocaine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:24:00 UTC

Update Date

2016-11-09 01:22:49 UTC

Accession Number

CHEM042893

Identification

Common Name

pramocaine

Class

Small Molecule

Description

A member of the class of morpholines that is morpholine substituted at the nitrogen atom by a 3-(4-butoxyphenoxy)propyl group.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
gamma-Morpholinopropyl 4-N-butoxyphenyl ether	ChEBI
p-Butoxyphenyl gamma-morpholinopropyl ether	ChEBI
Pramocainum	ChEBI
Pramoxine	ChEBI
Proxazocain	ChEBI
g-Morpholinopropyl 4-N-butoxyphenyl ether	Generator
Γ-morpholinopropyl 4-N-butoxyphenyl ether	Generator
p-Butoxyphenyl g-morpholinopropyl ether	Generator
p-Butoxyphenyl γ-morpholinopropyl ether	Generator
4-(3-(p-Butoxyphenoxy)propyl)morpholine	MeSH
Balsabit	MeSH
Itch-X	MeSH
Pramoxine hydrochloride	MeSH
Tronothane	MeSH
Pramox	MeSH
Tronolane	MeSH
Fleet pain relief	MeSH
ProctoFoam	MeSH
4-(3-(4-Butoxyphenoxy)propyl)morpholine	MeSH
PrameGel	MeSH
Pramocaine hydrochloride	MeSH
Prax	MeSH
Ascher brand OF pramoxine hydrochloride	MeSH
Isdin brand OF pramoxine hydrochloride	MeSH
Seid brand OF pramoxine hydrochloride	MeSH
Ferndale brand OF pramoxine hydrochloride	MeSH
Ross brand OF pramoxine hydrochloride	MeSH
GenDerm brand OF pramoxine hydrochloride	MeSH
Medicis brand OF pramoxine hydrochloride	MeSH
Abbott brand OF pramoxine hydrochloride	MeSH
Fleet brand OF pramoxine hydrochloride	MeSH
Schwarz brand OF pramoxine hydrochloride	MeSH
Pramocaine	KEGG

Chemical Formula

C₁₇H₂₇NO₃

Average Molecular Mass

293.407 g/mol

Monoisotopic Mass

293.199 g/mol

CAS Registry Number

140-65-8

IUPAC Name

4-[3-(4-butoxyphenoxy)propyl]morpholine

Traditional Name

pramoxine

SMILES

CCCCOC1=CC=C(OCCCN2CCOCC2)C=C1

InChI Identifier

InChI=1S/C17H27NO3/c1-2-3-12-20-16-5-7-17(8-6-16)21-13-4-9-18-10-14-19-15-11-18/h5-8H,2-4,9-15H2,1H3

InChI Key

DQKXQSGTHWVTAD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Morpholine
Oxazinane
Tertiary amine
Tertiary aliphatic amine
Dialkyl ether
Ether
Oxacycle
Azacycle
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Amine
Organooxygen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

aromatic ether (CHEBI:8357 )
morpholines (CHEBI:8357 )

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	0.22 g/L	ALOGPS
logP	3.03	ALOGPS
logP	2.84	ChemAxon
logS	-3.1	ALOGPS
pKa (Strongest Basic)	7.06	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	30.93 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	84.82 m³·mol⁻¹	ChemAxon
Polarizability	35.11 Å³	ChemAxon
Number of Rings	2	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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ufu-5900000000-594926332aad338cf632	Spectrum
GC-MS	GC-MS Spectrum - CI-B (Non-derivatized)	splash10-0fb9-0920000000-809db2c1fd1e2472e79c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0f9m-9670000000-7f949734e83956a1ce28	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0006-0090000000-7c9bc5e2393574b551ac	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0006-0290000000-4c336a718a063e0c4bd2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0910000000-5d6f0b2eda70998496cd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-1900000000-6dba3652b26250fc34b5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-3900000000-cb727bd5218a44669d18	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-6900000000-d132e77318e9757c12bc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0zmi-9400000000-4e4a238aa95af1cb797e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0ab9-9100000000-e81d251a19a7e8af2df6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-9000000000-3c9f67d2e404ef8d5770	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-2390000000-5d913724471bdf19da51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfr-5930000000-da5ece8fe013935326f9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9300000000-d92eb3b5437acc2a91d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-1490000000-171288be014cfa876ecf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00kr-4960000000-700f9211a5a7f0ceba3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-3900000000-74f77092f7ec618ffb1a	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

DB09345

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

Pramocaine

Chemspider ID

Not Available

ChEBI ID

8357

PubChem Compound ID

4886

Kegg Compound ID

C07892

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17244091

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24819289

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=8150879

pramocaine (CHEM042893)

Structure for CHEM042893: pramocaine