ContaminantDB: Fomocaine

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:08 UTC

Update Date

2016-11-09 01:15:52 UTC

Accession Number

CHEM018842

Identification

Common Name

Fomocaine

Class

Small Molecule

Description

Contaminant Sources

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
Fomocain	MeSH
4-(3-(4-(Phenoxymethyl)phenyl)propyl)morpholine	MeSH
Fomocain hydrochloride	MeSH
Panacain	MeSH
Fomocaine	MeSH

Chemical Formula

C₂₀H₂₅NO₂

Average Molecular Mass

311.425 g/mol

Monoisotopic Mass

311.189 g/mol

CAS Registry Number

17692-39-6

IUPAC Name

4-{3-[4-(phenoxymethyl)phenyl]propyl}morpholine

Traditional Name

fomocaine

SMILES

C(CN1CCOCC1)CC1=CC=C(COC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C20H25NO2/c1-2-6-20(7-3-1)23-17-19-10-8-18(9-11-19)5-4-12-21-13-15-22-16-14-21/h1-3,6-11H,4-5,12-17H2

InChI Key

CVHGCWVMTZWGAY-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylpropylamines

Direct Parent

Phenylpropylamines

Alternative Parents

Substituents

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

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

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	0.011 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	7.53	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	21.7 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	94.11 m³·mol⁻¹	ChemAxon
Polarizability	36.92 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0129000000-3165bc6122125b77f1f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0400-2795000000-3586ddd1bf7098c7158d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a5i-7900000000-9415b4975e4f012fd6b1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-1009000000-8fbe9bfc0ca6c8b295cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03dl-9027000000-ec07977789ec4db84763	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-e4d3750deeedbe0e4fde	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

71693

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

Fomocaine (CHEM018842)

Structure for CHEM018842: Fomocaine