ContaminantDB: Nizofenone

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:36:03 UTC

Update Date

2016-11-09 01:16:05 UTC

Accession Number

CHEM019875

Identification

Common Name

Nizofenone

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Nizofenone fumarate	ChEMBL, MeSH
Nizofenone fumaric acid	Generator
1-(2-(2-Chlorobenzoyl)-4-nitrophenyl)-2-(diethylaminomethyl)imidazole	MeSH
Midafenone	MeSH

Chemical Formula

C₂₁H₂₁ClN₄O₃

Average Molecular Mass

412.870 g/mol

Monoisotopic Mass

412.130 g/mol

CAS Registry Number

54533-86-7

IUPAC Name

({1-[2-(2-chlorobenzoyl)-4-nitrophenyl]-1H-imidazol-2-yl}methyl)diethylamine

Traditional Name

nizofenone

SMILES

CCN(CC)CC1=NC=CN1C1=C(C=C(C=C1)N(=O)=O)C(=O)C1=CC=CC=C1Cl

InChI Identifier

InChI=1S/C21H21ClN4O3/c1-3-24(4-2)14-20-23-11-12-25(20)19-10-9-15(26(28)29)13-17(19)21(27)16-7-5-6-8-18(16)22/h5-13H,3-4,14H2,1-2H3

InChI Key

WZGBZLHGOVJDET-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
1-phenylimidazole
Nitrobenzene
Nitroaromatic compound
Benzoyl
Aryl ketone
Chlorobenzene
Halobenzene
Aralkylamine
N-substituted imidazole
Aryl chloride
Aryl halide
Vinylogous amide
Vinylogous halide
Heteroaromatic compound
Imidazole
Azole
Ketone
C-nitro compound
Tertiary aliphatic amine
Tertiary amine
Organic nitro compound
Organic oxoazanium
Azacycle
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen 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	0.0073 g/L	ALOGPS
logP	4.2	ALOGPS
logP	4.47	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	6.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	83.95 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.08 m³·mol⁻¹	ChemAxon
Polarizability	41.25 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-2000900000-ba10bdc1ce74a938a72d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kr-9002500000-12be88d6e5d529e0d3c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-009i-9100000000-df813a7cd77c0f8d2f68	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000900000-a782d150542cf95af6a1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-7200900000-d9e86da4166c86e8a360	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03l3-9200000000-78fe41177b7e26978735	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

DB13546

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

Nizofenone

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

4514

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

Nizofenone (CHEM019875)

Structure for CHEM019875: Nizofenone