ContaminantDB: Nefazodone hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:28:40 UTC

Update Date

2016-11-09 01:15:51 UTC

Accession Number

CHEM018723

Identification

Common Name

Nefazodone hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nefazodone HCL	ChEBI
Serzone	Kegg
Bristol-myers squibb brand OF nefazodone hydrochloride	MeSH
Bristol-myers brand OF nefazodone hydrochloride	MeSH
Europharma brand OF nefazodone hydrochloride	MeSH
apo-Nefazodone	MeSH
Dutonin	MeSH
Menfazona	MeSH
Nefadar	MeSH
Apotex brand OF nefazodone hydrochloride	MeSH
Hormosan brand OF nefazodone hydrochloride	MeSH
Linson pharma brand OF nefazodone hydrochloride	MeSH
Rulivan	MeSH
Lin-nefazodone	MeSH
Menarini brand OF nefazodone hydrochloride	MeSH
Nefazodone	MeSH

Chemical Formula

C₂₅H₃₃Cl₂N₅O₂

Average Molecular Mass

506.468 g/mol

Monoisotopic Mass

505.201 g/mol

CAS Registry Number

82752-99-6

IUPAC Name

1-{3-[4-(3-chlorophenyl)piperazin-1-yl]propyl}-3-ethyl-4-(2-phenoxyethyl)-4,5-dihydro-1H-1,2,4-triazol-5-one hydrochloride

Traditional Name

nefazodone hydrochloride

SMILES

Cl.CCC1=NN(CCCN2CCN(CC2)C2=CC=CC(Cl)=C2)C(=O)N1CCOC1=CC=CC=C1

InChI Identifier

InChI=1S/C25H32ClN5O2.ClH/c1-2-24-27-31(25(32)30(24)18-19-33-23-10-4-3-5-11-23)13-7-12-28-14-16-29(17-15-28)22-9-6-8-21(26)20-22;/h3-6,8-11,20H,2,7,12-19H2,1H3;1H

InChI Key

DYCKFEBIOUQECE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Piperazines

Direct Parent

Phenylpiperazines

Alternative Parents

Substituents

Phenylpiperazine
N-arylpiperazine
Tertiary aliphatic/aromatic amine
Phenoxy compound
Phenol ether
Dialkylarylamine
Aniline or substituted anilines
Alkyl aryl ether
N-alkylpiperazine
Halobenzene
Chlorobenzene
Benzenoid
Aryl chloride
Monocyclic benzene moiety
Aryl halide
Azole
Heteroaromatic compound
1,2,4-triazole
Tertiary aliphatic amine
Tertiary amine
Ether
Azacycle
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Hydrochloride
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

hydrochloride (CHEBI:7495 )

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	0.07 g/L	ALOGPS
logP	3.71	ALOGPS
logP	4.65	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Basic)	7.09	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	51.62 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	132.38 m³·mol⁻¹	ChemAxon
Polarizability	51.96 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-00di-2790100000-d998e71eb02d5e4c9f80	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000090000-62342e44e12da13cf992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000090000-62342e44e12da13cf992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000090000-62342e44e12da13cf992	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000090000-f11806e0a6d13bced0aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-0000090000-f11806e0a6d13bced0aa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-0000090000-f11806e0a6d13bced0aa	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

DBSALT000406

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

Nefazodone

Chemspider ID

Not Available

ChEBI ID

7495

PubChem Compound ID

54911

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

Nefazodone hydrochloride (CHEM018723)

Structure for CHEM018723: Nefazodone hydrochloride