ContaminantDB: Elzasonan

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:08:04 UTC

Update Date

2016-11-09 01:15:59 UTC

Accession Number

CHEM019453

Identification

Common Name

Elzasonan

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
4-(3,4-Dichlorophenyl)-2-(2-(4-methylpiperazin-1-yl)benzylidene)thiomorpholin-3-one	MeSH
Elzasonan	MeSH

Chemical Formula

C₂₂H₂₃Cl₂N₃OS

Average Molecular Mass

448.410 g/mol

Monoisotopic Mass

447.094 g/mol

CAS Registry Number

361343-19-3

IUPAC Name

(2Z)-4-(3,4-dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one

Traditional Name

(2Z)-4-(3,4-dichlorophenyl)-2-{[2-(4-methylpiperazin-1-yl)phenyl]methylidene}thiomorpholin-3-one

SMILES

[H]\C(=C1\SCCN(C2=CC(Cl)=C(Cl)C=C2)C1=O)C1=CC=CC=C1N1CCN(C)CC1

InChI Identifier

InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14-

InChI Key

LHYMPSWMHXUWSK-STZFKDTASA-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
4-phenylthiomorpholine
N-arylpiperazine
1,2-dichlorobenzene
Tertiary aliphatic/aromatic amine
Dialkylarylamine
Aniline or substituted anilines
N-alkylpiperazine
N-methylpiperazine
Halobenzene
Chlorobenzene
Benzenoid
1,4-thiazinane
Monocyclic benzene moiety
Aryl halide
Aryl chloride
Tertiary carboxylic acid amide
Lactam
Carboxamide group
Tertiary aliphatic amine
Thioenolether
Tertiary amine
Amino acid or derivatives
Azacycle
Carboxylic acid derivative
Organonitrogen compound
Organooxygen compound
Amine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organochloride
Organohalogen 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	0.0044 g/L	ALOGPS
logP	4.93	ALOGPS
logP	4.55	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Basic)	7.79	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	26.79 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	125.52 m³·mol⁻¹	ChemAxon
Polarizability	47.16 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	splash10-0002-0000900000-7f27b446e5b4b33d69d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0965500000-80b37ca4f45472b30c71	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03dr-4960000000-f90e5042520a5c9e9aed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0120900000-7db7032ad2c1589cb900	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0910000000-bb3e9b9985b5f9a163ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-05gi-9040000000-41b1ea82cdfed0b0c229	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

6914152

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

Elzasonan (CHEM019453)

Structure for CHEM019453: Elzasonan