ContaminantDB: (3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)

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

Record Information

Version

1.0

Creation Date

2016-06-03 13:37:08 UTC

Update Date

2016-11-09 01:23:23 UTC

Accession Number

CHEM045717

Identification

Common Name

(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Not Available

Chemical Formula

C₁₉H₂₂FNO₃

Average Molecular Mass

331.387 g/mol

Monoisotopic Mass

331.158 g/mol

CAS Registry Number

112058-89-6

IUPAC Name

5-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

Traditional Name

5-{[4-(4-fluorophenyl)piperidin-3-yl]methoxy}-2-methoxyphenol

SMILES

COC1=C(O)C=C(OCC2CNCCC2C2=CC=C(F)C=C2)C=C1

InChI Identifier

InChI=1S/C19H22FNO3/c1-23-19-7-6-16(10-18(19)22)24-12-14-11-21-9-8-17(14)13-2-4-15(20)5-3-13/h2-7,10,14,17,21-22H,8-9,11-12H2,1H3

InChI Key

HEJVUVGUVCOISV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperidines. Phenylpiperidines are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Phenylpiperidines

Direct Parent

Phenylpiperidines

Alternative Parents

Substituents

Phenylpiperidine
Methoxyphenol
Phenol ether
Phenoxy compound
Methoxybenzene
Anisole
Alkyl aryl ether
Aralkylamine
Fluorobenzene
Halobenzene
Phenol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Aryl halide
Monocyclic benzene moiety
Benzenoid
Aryl fluoride
Azacycle
Secondary aliphatic amine
Ether
Secondary amine
Organic oxygen compound
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organohalogen compound
Organofluoride
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	0.0063 g/L	ALOGPS
logP	3.31	ALOGPS
logP	2.53	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	10.13	ChemAxon
pKa (Strongest Basic)	9.52	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	50.72 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	90.7 m³·mol⁻¹	ChemAxon
Polarizability	35.18 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0409000000-70090c2dcbce52129f86	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0f7o-1914000000-815917a8bb4b2152e3a4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-6900000000-ca64982d7b756098c974	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0409000000-3aaf80f640386d2a69e9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0040-2916000000-47611c42b0e6612a3995	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00dj-5900000000-7a34c38f45de347ca812	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

53416071

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

(3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit) (CHEM045717)

Structure for CHEM045717: (3S-trans)-5-[[4-(4-Fluorophenyl-3-piperidinyl]methoxy]-2-methoxyphenol (Paroxetin Metabolit)