1,3-Dino2 2-Cl 5-Cf3 benzene (CED0191031)

Record Information

Version

1.0

Creation Date

2016-05-19 03:51:27 UTC

Update Date

2026-08-23 23:09:43 UTC

Accession Number

CHEM012204

Identification

Common Name

1,3-Dino2 2-Cl 5-Cf3 benzene

Class

Small Molecule

Description

1,3-Dino2 2-Cl 5-Cf3 benzene is an organic compound with the formula C7H2ClF3N2O4 and an average molecular weight of 270.55 g/mol. 1,3-Dino2 2-Cl 5-Cf3 benzene belongs to the trifluoromethylbenzenes, a subclass of benzene and substituted derivatives within the organic compounds. The compound has been identified in or released from five recorded sources. These include drinking water and water supply, specifically drinking water, as well as electrical and electronic equipment such as television systems, radio transmission systems, line transmission systems, and electric switches. The recorded route of exposure for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3,5-Dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene	MeSH
3,5-Dinitro-4-chloro-alpha,alpha,alpha-trifluorotoluene, 3H-labeled	MeSH
4-Chloro-alpha,alpha,alpha-trifluoro-3,5-dinitrotoluene	MeSH
Chloralin	MeSH
DN CTT	MeSH

Chemical Formula

C₇H₂ClF₃N₂O₄

Average Molecular Mass

270.550 g/mol

Monoisotopic Mass

269.966 g/mol

CAS Registry Number

393-75-9

IUPAC Name

2-chloro-1,3-dinitro-5-(trifluoromethyl)benzene

Traditional Name

1,3-DINO2 2-CL 5-CF3 benzene

SMILES

FC(F)(F)C1=CC(=C(Cl)C(=C1)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C7H2ClF3N2O4/c8-6-4(12(14)15)1-3(7(9,10)11)2-5(6)13(16)17/h1-2H

InChI Key

HFHAVERNVFNSHL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Trifluoromethylbenzenes

Direct Parent

Trifluoromethylbenzenes

Alternative Parents

Substituents

Trifluoromethylbenzene
Nitrobenzene
Nitroaromatic compound
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
C-nitro compound
Organic nitro compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic oxoazanium
Alkyl fluoride
Organochloride
Organofluoride
Organohalogen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Alkyl halide
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	0.00096 g/L	ALOGPS
logP	2.77	ALOGPS
logP	3.34	ChemAxon
logS	-5.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	91.64 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	51.49 m³·mol⁻¹	ChemAxon
Polarizability	18.05 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-014i-1490000000-d34e3aca039d9a4774a3	Not Available	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum	Not Available	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00di-0090000000-574be37982a282f8553b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03dj-0090000000-15ec610cf808605ff30b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-03k9-1390000000-8728dc89f33012bdb923	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-0a97527086b052ffc096	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014i-0090000000-3a84eb67e6f756d56f05	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00kf-1190000000-508718ddf7056fe3b334	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
247.0	Log mg/kg	[140:440]	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
115	Drinking water	Drinking water & water supply	Not Available
517	Electric Switches	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
530	Radio Transmission Systems	Electrical & Electronic Equipment	Not Available
537	Television Systems	Electrical & Electronic Equipment	Not Available
600	Herbicides And Algicides	Agriculture & land management	Not Available
606	Plant Growth Regulators	Agriculture & land management	Not Available
632	Apparel	Textiles, leather & furnishings	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	Protoporphyrinogen oxidase, mitochondrial	O24164	Nicotiana tabacum	Predicted (SEA)	0.544945
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	2.72472
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	115.606
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	655.724
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	4.12601
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	14.1686
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	519.566
Click to view 3D structure	P2Y purinoceptor 6	Q15077	Humans	Predicted (SEA)	36.667
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	993.512
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	144.41
Click to view 3D structure	Modulator of drug activity A	Q8X6S1	Escherichia coli O157:H7	Predicted (SEA)	3.42537
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	4.20386
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	516.374
Click to view 3D structure	Androgen receptor	P10275	Humans	Predicted (SEA)	468.574
Click to view 3D structure	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	8.01847
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	37.3676
Click to view 3D structure	Catechol O-methyltransferase	O88587	Mus musculus	Predicted (SEA)	4.82665
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	1422.85
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	637.663
Click to view 3D structure	DNA damage-inducible transcript 3 protein	P35639	Mus musculus	Predicted (SEA)	1290.58
Click to view 3D structure	X-box-binding protein 1	P17861	Humans	Predicted (SEA)	1292.61
Click to view 3D structure	Androgen receptor	P15207	Rattus norvegicus	Predicted (SEA)	134.757
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	521.823
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	Q02110	Sus scrofa	Predicted (SEA)	0.311397
Click to view 3D structure	4-hydroxyphenylpyruvate dioxygenase	P32754	Humans	Predicted (SEA)	0.856341