ContaminantDB: prenoxdiazine

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:20:20 UTC

Update Date

2016-11-09 01:22:48 UTC

Accession Number

CHEM042855

Identification

Common Name

prenoxdiazine

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

Value	Source
Libexin	Kegg
Prenoxidiazine	MeSH

Chemical Formula

C₂₃H₂₇N₃O

Average Molecular Mass

361.489 g/mol

Monoisotopic Mass

361.215 g/mol

CAS Registry Number

982-43-4

IUPAC Name

1-{2-[3-(2,2-diphenylethyl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine

Traditional Name

prenoxdiazine

SMILES

C(CC1=NC(CC(C2=CC=CC=C2)C2=CC=CC=C2)=NO1)N1CCCCC1

InChI Identifier

InChI=1S/C23H27N3O/c1-4-10-19(11-5-1)21(20-12-6-2-7-13-20)18-22-24-23(27-25-22)14-17-26-15-8-3-9-16-26/h1-2,4-7,10-13,21H,3,8-9,14-18H2

InChI Key

PXZDWASDNFWKSD-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Piperidine
1,2,4-oxadiazole
Azole
Oxadiazole
Heteroaromatic compound
Tertiary amine
Tertiary aliphatic amine
Oxacycle
Organoheterocyclic compound
Azacycle
Amine
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organopnictogen 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	0.02 g/L	ALOGPS
logP	4.65	ALOGPS
logP	5.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Basic)	8.49	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	42.16 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	109.98 m³·mol⁻¹	ChemAxon
Polarizability	41.4 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	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-0119000000-82492339dc742587533b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-3921000000-8ecf72639e92289a9d43	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00l6-6910000000-252f92e8cf2f0eca2aba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0209000000-20fb06f48db8d10f49f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2291000000-d7d9f31ca256a8eeee09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9120000000-d21b4650e39ad7bede8a	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

DB13397

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

Prenoxdiazine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

120508

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

prenoxdiazine (CHEM042855)

Structure for CHEM042855: prenoxdiazine