2-methyl-3,4-dinitrophenol (CED0095234)

Record Information

Version

1.0

Creation Date

2016-11-21 09:26:04 UTC

Update Date

2026-08-24 05:53:29 UTC

SynCED ID

CED0095234

Secondary Accession Numbers

CHEM046305

Identification

Common Name

2-methyl-3,4-dinitrophenol

Class

Small Molecule

Description

2-methyl-3,4-dinitrophenol belongs to the nitrophenols, a subclass of phenols within the organic compounds. It is classified as a benzenoid with the chemical formula C7H6N2O5. The compound has an average molecular weight of 198.13 g/mol.

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₇H₆N₂O₅

Average Molecular Mass

198.134 g/mol

Monoisotopic Mass

198.028 g/mol

CAS Registry Number

1335-85-9

IUPAC Name

2-methyl-3,4-dinitrophenol

Traditional Name

o-cresol, dinitro-

SMILES

CC1=C(O)C=CC(=C1[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H6N2O5/c1-4-6(10)3-2-5(8(11)12)7(4)9(13)14/h2-3,10H,1H3

InChI Key

IUOFDOCUNLJHFO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Dinitrophenol
Dinitrotoluene
Nitrobenzene
Nitrotoluene
Nitroaromatic compound
O-cresol
1-hydroxy-2-unsubstituted benzenoid
Toluene
Monocyclic benzene moiety
C-nitro compound
Organic nitro compound
Organic oxoazanium
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Allyl-type 1,3-dipolar organic compound
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen 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	0.2 g/L	ALOGPS
logP	2.01	ALOGPS
logP	2.06	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	6.31	ChemAxon
pKa (Strongest Basic)	-7.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.51 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.72 m³·mol⁻¹	ChemAxon
Polarizability	16.4 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 LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-f7b2959f469b3455c1c2	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ue9-0900000000-e2d4c0386984354eb32b	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0fk9-0900000000-5505af216a3d6d3f45e5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-d35eb63408a7c411d462	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0002-0900000000-a4a5ebb4505d340b2e71	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-0900000000-f51c2ef0e4b1e731d164	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
25.0 Log mg/kg [10:44]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000010	Insecticides?Insecticides are synthetic chemicals designed to control or eliminate insect pests that threaten crops and other agricultural products.	Agriculture & land management	Not Available
CEDs000233	Brushes?Brushes used in personal care and cosmetics can be a source of synthetic chemical contamination due to the materials and coatings used in their manufacturing.	Personal care & cosmetics	Not Available
CEDs000537	Television Systems?Television systems can be a source of synthetic chemical contamination due to the various materials and components used in their manufacture and operation.	Electrical & Electronic Equipment	Not Available
CEDs000561	Perfumes Within Detergents And Soaps?Perfumes within detergents and soaps are synthetic fragrance compounds added to enhance the sensory experience of cleaning products.	Household cleaning & consumer products	Not Available
CEDs000596	Acaricides?Acaricides are synthetic chemicals specifically designed to target and control mite populations that can damage crops and plants.	Agriculture & land management	Not Available
CEDs000600	Herbicides And Algicides?Herbicides and algicides are synthetic chemicals primarily used to control unwanted plants and algae in various environments.	Agriculture & land management	Not Available
CEDs000602	Molluscicides?Molluscicides are synthetic chemicals specifically designed to control and eliminate mollusks, such as snails and slugs, which can be detrimental to crops and agricultural productivity.	Agriculture & land management	Not Available
CEDs000603	Nematocides?Nematocides are synthetic chemicals specifically designed to control nematodes, which are microscopic roundworms that can cause significant damage to crops and plants.	Agriculture & land management	Not Available
CEDs000605	Pest Repellants?Pest repellents, often formulated from synthetic chemicals, are widely used to protect crops from insect infestations and other pests.	Agriculture & land management	Not Available
CEDs000606	Plant Growth Regulators?Plant Growth Regulators (PGRs) are synthetic chemicals designed to influence the growth and development of plants.	Agriculture & land management	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000678	Nitrogenous Fertilisers?Nitrogenous fertilizers are synthetic chemical compounds primarily used to enhance plant growth by supplying essential nitrogen, a crucial nutrient for photosynthesis and protein synthesis.	Agriculture & land management	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	Not Available
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	Not Available
CEDs000735	Explosives?Explosives are chemical compounds or mixtures designed to undergo rapid decomposition, releasing energy in the form of gas and heat.	Defense & military infrastructure	Not Available
CEDs000736	Fuses?Fuses are safety devices designed to protect electrical circuits by breaking the circuit when excessive current flows through.	Electrical & Electronic Equipment	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000743	Sludge Treatment?Sludge treatment involves the processing of waste materials generated from wastewater treatment plants, which often contain a variety of organic and inorganic substances.	Wastewater, sanitation & biosolids	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

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	Catechol O-methyltransferase	Q99028	Sus scrofa	Predicted (SEA)	Prediction Confidence Score 0.379 Applicability Domain 0.417 Statistical Significance 5.00e-05 Supporting Reference Compounds 2 E-value 0.389246
Click to view 3D structure	Endolysin	P00720	Enterobacteria phage T4	Predicted (SEA)	Prediction Confidence Score 0.344 Applicability Domain 0.344 Statistical Significance 3.10e-04 Supporting Reference Compounds 1 E-value 2.41333
Click to view 3D structure	Catechol O-methyltransferase	P22734	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.342 Applicability Domain 0.381 Statistical Significance 3.10e-04 Supporting Reference Compounds 15 E-value 2.41333
Click to view 3D structure	Carboxylesterase	B3TNN2	Loxostege sticticalis	Predicted (SEA)	Prediction Confidence Score 0.318 Applicability Domain 0.318 Statistical Significance 3.00e-05 Supporting Reference Compounds 1 E-value 0.233548
Click to view 3D structure	Krueppel-like factor 10	Q13118	Humans	Predicted (SEA)	Prediction Confidence Score 0.308 Applicability Domain 0.308 Statistical Significance 2.30e-04 Supporting Reference Compounds 1 E-value 1.79053
Click to view 3D structure	ATP-dependent molecular chaperone HSP82	C4YTQ8	Candida albicans (strain WO-1) (Yeast)	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.41 Statistical Significance 0.0072 Supporting Reference Compounds 205 E-value 56.4407
Click to view 3D structure	Genome polyprotein	P29990	dengue virus type 2	Predicted (SEA)	Prediction Confidence Score 0.3 Applicability Domain 0.381 Statistical Significance 0.0028 Supporting Reference Compounds 58 E-value 21.7199
Click to view 3D structure	G-protein coupled receptor 35	Q9HC97	Humans	Predicted (SEA)	Prediction Confidence Score 0.296 Applicability Domain 0.381 Statistical Significance 0.004 Supporting Reference Compounds 115 E-value 31.0618
Click to view 3D structure	Transthyretin	P02766	Humans	Predicted (SEA)	Prediction Confidence Score 0.288 Applicability Domain 0.381 Statistical Significance 0.0049 Supporting Reference Compounds 55 E-value 38.1461
Click to view 3D structure	Large T antigen	P03070	Simian virus 40	Predicted (SEA)	Prediction Confidence Score 0.277 Applicability Domain 0.341 Statistical Significance 0.0051 Supporting Reference Compounds 78 E-value 39.9366
Click to view 3D structure	Heat shock factor protein 1	P38532	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.274 Applicability Domain 0.31 Statistical Significance 0.025 Supporting Reference Compounds 166 E-value 194.467
Click to view 3D structure	Catechol O-methyltransferase	O88587	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.271 Applicability Domain 0.271 Low confidence Statistical Significance 1.40e-04 Supporting Reference Compounds 1 E-value 1.08989
Click to view 3D structure	Salicylate synthetase, Irp9	Q9X9I8	Yersinia enterocolitica	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.269 Low confidence Statistical Significance 7.00e-05 Supporting Reference Compounds 1 E-value 0.544945
Click to view 3D structure	Protein Tat	P04608	Human immunodeficiency virus type 1 group M subtype B (isolate HXB2)(HIV-1)	Predicted (SEA)	Prediction Confidence Score 0.269 Applicability Domain 0.283 Low confidence Statistical Significance 0.0078 Supporting Reference Compounds 108 E-value 60.5667
Click to view 3D structure	Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase	Q9BHT9	Plasmodium berghei	Predicted (SEA)	Prediction Confidence Score 0.267 Applicability Domain 0.292 Low confidence Statistical Significance 0.008 Supporting Reference Compounds 105 E-value 62.2794
Click to view 3D structure	Nonstructural protein 1	Q194T2	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.266 Applicability Domain 0.41 Statistical Significance 0.0094 Supporting Reference Compounds 104 E-value 73.5675
Click to view 3D structure	Protein RecA	P9WHJ3	Mycobacterium tuberculosis	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.273 Low confidence Statistical Significance 0.0522 Supporting Reference Compounds 296 E-value 406.217
Click to view 3D structure	Induced myeloid leukemia cell differentiation protein Mcl-1	Q07820	Humans	Predicted (SEA)	Prediction Confidence Score 0.265 Applicability Domain 0.282 Low confidence Statistical Significance 0.0592 Supporting Reference Compounds 343 E-value 460.556
Click to view 3D structure	Catechol O-methyltransferase	P21964	Humans	Predicted (SEA)	Prediction Confidence Score 0.264 Applicability Domain 0.381 Statistical Significance 3.20e-04 Supporting Reference Compounds 9 E-value 2.49118
Click to view 3D structure	Thioredoxin reductase	P61076	Plasmodium falciparum 3D7	Predicted (SEA)	Prediction Confidence Score 0.262 Applicability Domain 0.262 Low confidence Statistical Significance 4.40e-04 Supporting Reference Compounds 1 E-value 3.42537
Click to view 3D structure	Fatty acid synthase	P49327	Humans	Predicted (SEA)	Prediction Confidence Score 0.26 Applicability Domain 0.292 Low confidence Statistical Significance 0.0258 Supporting Reference Compounds 117 E-value 200.54
Click to view 3D structure	Putative nitroreductase	Q4A0P1	Staphylococcus saprophyticus subsp. saprophyticus (strain ATCC 15305 / DSM20229 / NCIMB 8711 / NCTC 7292 / S-41)	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.268 Low confidence Statistical Significance 7.80e-04 Supporting Reference Compounds 2 E-value 6.07224
Click to view 3D structure	Toll-like receptor 9	Q9NR96	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.269 Low confidence Statistical Significance 0.0196 Supporting Reference Compounds 111 E-value 152.584
Click to view 3D structure	Sphingosine 1-phosphate receptor 4	O95977	Humans	Predicted (SEA)	Prediction Confidence Score 0.256 Applicability Domain 0.31 Statistical Significance 0.0255 Supporting Reference Compounds 117 E-value 198.593
Click to view 3D structure	Cystathionine beta-lyase MetC	P06721	Escherichia coli K-12	Predicted (SEA)	Prediction Confidence Score 0.255 Applicability Domain 0.255 Low confidence Statistical Significance 0.0016 Supporting Reference Compounds 1 E-value 12.6116