Zoalene (CED0020785)

Record Information

Version

1.0

Creation Date

2016-05-22 04:40:51 UTC

Update Date

2026-08-25 01:30:35 UTC

Accession Number

CHEM017828

Identification

Common Name

Zoalene

Class

Small Molecule

Description

Zoalene is an organic compound with the chemical formula C8H7N3O5 and an average molecular weight of 225.16 g/mol. Zoalene belongs to the toluenes, a subclass of benzene and substituted derivatives within the organic compounds. This substance is associated with 10 recorded sources across several categories. Within the sector of electrical and electronic equipment, it is found in television systems, sparking plugs, electrically stimulated smoking devices, electric switches, and conductors or conductive bodies characterised by the conductive materials. In the context of building and construction, Zoalene is released from roofs and fencing. Its presence is also noted in household cleaning and consumer products, specifically regarding tobacco product moisture control and non electric simulated smoking devices. Additionally, it is utilized in food, food processing and cookware for the purpose of food preservation.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
D.O.T.	Kegg
2-Methyl-3,5-dinitro-benzamide	HMDB
2-Methyl-3,5-dinitrobenzamide, 9ci	HMDB
3,5-Dinitro-O-toluamide	HMDB
Abilene	HMDB
Coccidine	HMDB
Coccidine a	HMDB
Coccidot	HMDB
Dinitolmida	HMDB
Dinitolmide, ban, inn	HMDB
Dinitolmidum	HMDB
Dinitrotoluamide	HMDB
Methyldinitrobenzamide	HMDB
Salcostat	HMDB
Whitsyn T	HMDB
Zamix	HMDB
Zoalene	HMDB
Zoamix	HMDB

Chemical Formula

C₈H₇N₃O₅

Average Molecular Mass

225.158 g/mol

Monoisotopic Mass

225.039 g/mol

CAS Registry Number

148-01-6

IUPAC Name

2-methyl-3,5-dinitrobenzamide

Traditional Name

2-methyl-3,5-dinitrobenzamide

SMILES

CC1=C(C=C(C=C1N(=O)=O)N(=O)=O)C(N)=O

InChI Identifier

InChI=1S/C8H7N3O5/c1-4-6(8(9)12)2-5(10(13)14)3-7(4)11(15)16/h2-3H,1H3,(H2,9,12)

InChI Key

ZEFNOZRLAWVAQF-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Dinitrotoluenes

Alternative Parents

Substituents

Dinitrotoluene
Benzamide
Benzoic acid or derivatives
Nitrobenzene
O-toluamide
Toluamide
Nitroaromatic compound
Benzoyl
Carboxamide group
C-nitro compound
Primary carboxylic acid amide
Organic nitro compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic zwitterion
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organopnictogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	0.11 g/L	ALOGPS
logP	0.73	ALOGPS
logP	1.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.81	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	134.73 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	54.83 m³·mol⁻¹	ChemAxon
Polarizability	19.1 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-004i-9220000000-0ed4181a127531e0e7be	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-0910000000-5569bb7e0be45d469e68	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-001i-1900000000-5bbad5c039aa037bfc0b	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9100000000-0ce4449e88f3346485db	Not Available	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum	splash10-004i-9500000000-123b575734c9fef5cea3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-5257a8757931e3fe876b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0uk9-0190000000-144234dec36900b65206	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fdk-1950000000-c7a5a0284bb9a1e66ad3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-9c1b6c5458e1f97509ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-ba1a5248693f0e490236	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9130000000-978002d42f34ee95a2ae	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-21a0e41cb51349bf630c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-21a0e41cb51349bf630c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-21a0e41cb51349bf630c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-787453642135a02e1073	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-004i-0090000000-787453642135a02e1073	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-056u-5970000000-da0da4e254e24bd3a4b9	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
744.0	Log mg/kg	[420:1300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
10	Insecticides	Agriculture & land management	Not Available
233	Brushes	Personal care & cosmetics	Not Available
496	Fencing	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
511	Conductors Or Conductive Bodies Characterised By The Conductive Materials	Electrical & Electronic Equipment	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
545	Food Preservation	Food, food processing & cookware	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
568	Tobacco Product Moisture Control	Household cleaning & consumer products	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
596	Acaricides	Agriculture & land management	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
603	Nematocides	Agriculture & land management	Not Available
611	Anti Perspirants Or Body Deoderants	Personal care & cosmetics	Not Available
620	Card Games	Recreation & sports surfaces	Not Available
625	Racing Sports	Recreation & sports surfaces	Not Available
632	Apparel	Textiles, leather & furnishings	Not Available
634	Buckles	Textiles, leather & furnishings	Not Available
642	Footwear	Textiles, leather & furnishings	Not Available
643	Headwear	Textiles, leather & furnishings	Not Available
663	Sanitary Equipment	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	0.155698
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	0.0778492
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	0.155698
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	3.73676
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	7.23998
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	144.8
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	0.155698
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	34.9543
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	39.8588
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	4.51525
Click to view 3D structure	Voltage-dependent L-type calcium channel subunit alpha-1C	Q13936	Humans	Predicted (SEA)	34.098
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	77.5378
Click to view 3D structure	Secreted chorismate mutase	P9WIB9	Mycobacterium tuberculosis (strain ATCC 25618 / H37Rv)	Predicted (SEA)	8.17417
Click to view 3D structure	Adenosine receptor A3	P0DMS8	Humans	Predicted (SEA)	350.789
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	145.422
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	224.673
Click to view 3D structure	Transient receptor potential cation channel subfamily A member 1	Q8BLA8	Mus musculus	Predicted (SEA)	4.9045
Click to view 3D structure	Protein max	P61244	Humans	Predicted (SEA)	7.70707
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	179.91
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	2059.97
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	72.6333
Click to view 3D structure	Serine/threonine-protein kinase Chk1	O14757	Humans	Predicted (SEA)	1481.39
Click to view 3D structure	Death-associated protein kinase 3	O43293	Humans	Predicted (SEA)	1323.51
Click to view 3D structure	Sentrin-specific protease 7	Q9BQF6	Humans	Predicted (SEA)	271.46
Click to view 3D structure	Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	Q9GZU7	Humans	Predicted (SEA)	182.634