ContaminantDB: Proroxan

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:39:02 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018902

Identification

Common Name

Proroxan

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Piroxan	MeSH
Pirroksan	MeSH
Pyroxan	MeSH
Proroxan hydrochloride	MeSH
Pirroxan	MeSH
Pyrroxan	MeSH
Omega-(3'-phenyl-1'-pyrrolidinyl)-6-propionylbenzo(1,4)dioxan	MeSH
Proroxan	MeSH

Chemical Formula

C₂₁H₂₃NO₃

Average Molecular Mass

337.419 g/mol

Monoisotopic Mass

337.168 g/mol

CAS Registry Number

33743-96-3

IUPAC Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

Traditional Name

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-phenylpyrrolidin-1-yl)propan-1-one

SMILES

O=C(CCN1CCC(C1)C1=CC=CC=C1)C1=CC2=C(OCCO2)C=C1

InChI Identifier

InChI=1S/C21H23NO3/c23-19(17-6-7-20-21(14-17)25-13-12-24-20)9-11-22-10-8-18(15-22)16-4-2-1-3-5-16/h1-7,14,18H,8-13,15H2

InChI Key

GZIISXIDAZYOLI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpyrrolidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrolidine ring through a CC or CN bond. Pyrrolidine is a five-membered saturated aliphatic heterocycle with one nitrogen atom and four carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrrolidines

Sub Class

Phenylpyrrolidines

Direct Parent

Phenylpyrrolidines

Alternative Parents

Substituents

3-phenylpyrrolidine
Benzo-1,4-dioxane
Benzodioxane
Aryl alkyl ketone
Aryl ketone
Alkyl aryl ether
Aralkylamine
Monocyclic benzene moiety
Beta-aminoketone
Para-dioxin
Benzenoid
N-alkylpyrrolidine
Pyrrole
Ketone
Tertiary aliphatic amine
Tertiary amine
Ether
Oxacycle
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.028 g/L	ALOGPS
logP	3.25	ALOGPS
logP	3.08	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	15.75	ChemAxon
pKa (Strongest Basic)	8.67	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	38.77 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	97.65 m³·mol⁻¹	ChemAxon
Polarizability	38.28 Å³	ChemAxon
Number of Rings	4	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-1329000000-6182c2139bf4c0e695a6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03du-0922000000-acff8e5b9e04be1fd256	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053s-2910000000-f715e761d20ac0e75537	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0109000000-5cb2307d81514f0101d9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000j-2925000000-25e9be981d503891b722	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002b-8910000000-9ddfa91d1064b8b77cde	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

36303

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

Proroxan (CHEM018902)

Structure for CHEM018902: Proroxan