ContaminantDB: Tretazicar

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (27)XML

Record Information

Version

1.0

Creation Date

2026-04-03 17:46:29 UTC

Update Date

2026-08-25 22:05:18 UTC

Accession Number

CHEM066778

Identification

Common Name

Tretazicar

Class

Small Molecule

Description

Tretazicar is an organic compound with the formula C9H8N4O5 and an average molecular weight of 252.19 g/mol. Tretazicar belongs to the aniline and substituted anilines, a subclass of benzene and substituted derivatives within the organic compounds. Biologically, the compound functions as a drug (PMC5997408) and a prodrug (PMC9820340). It acts as an inhibitor of two recorded protein targets: Ribosyldihydronicotinamide dehydrogenase [quinone] (NQO2) and Oxygen-insensitive NAD(P)H nitroreductase (nfsB).

Contaminant Sources

Not Available

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
CB-1954Tretazicar	ChEMBL
Aziridine dinitrobenzamide	MeSH
5-(1-Aziridinyl)-2,4-dinitrobenzamide	MeSH
5-Aziridinyl-2,4-dinitrobenzamide	MeSH
5-(Aziridin-1-yl)-2,4-dinitrobenzene-1-carboximidate	Generator

Chemical Formula

C₉H₈N₄O₅

Average Molecular Mass

252.186 g/mol

Monoisotopic Mass

252.049 g/mol

CAS Registry Number

21919-05-1

IUPAC Name

5-(aziridin-1-yl)-2,4-dinitrobenzamide

Traditional Name

Not Available

SMILES

NC(=O)C1=CC(N2CC2)=C(C=C1[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C9H8N4O5/c10-9(14)5-3-7(11-1-2-11)8(13(17)18)4-6(5)12(15)16/h3-4H,1-2H2,(H2,10,14)

InChI Key

WOCXQMCIOTUMJV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Aminobenzamide
Aminobenzoic acid or derivatives
Benzamide
Benzoic acid or derivatives
Indole
Nitrobenzene
Phenylaziridine
Nitroaromatic compound
Benzoyl
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Amino acid or derivatives
Carboxamide group
C-nitro compound
Organic nitro compound
Primary carboxylic acid amide
Tertiary amine
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Aziridine
Organic 1,3-dipolar compound
Azacycle
Carboxylic acid derivative
Organooxygen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organic oxygen compound
Organic zwitterion
Organonitrogen 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

drug
prodrug

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-07w9-9560000000-441bfb4f7430881cfcfb	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0090000000-13592795f5d5d4a20a19	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-002b-0090000000-054886eb585439f0f216	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-002g-6590000000-2925ed97d1d0abe1e1e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0090000000-6cf7cf9e6b1787bab672	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-1090000000-40e60464b6c4312e0899	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00kg-5090000000-e0ca795e334a0f98cded	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

DB04253

HMDB ID

HMDB0259127

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

80403

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Tretazicar (CHEM066778)

Structure for CHEM066778: Tretazicar