ContaminantDB: 2-methyl-4,6-dinitrophenol

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

Record Information

Version

1.0

Creation Date

2016-11-21 09:26:30 UTC

Update Date

2016-11-21 09:26:30 UTC

Accession Number

CHEM046320

Identification

Common Name

2-methyl-4,6-dinitrophenol

Class

Small Molecule

Description

A hydroxytoluene that is o-cresol carrying nitro substituents at positions 4 and 6.

Contaminant Sources

Sludge Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4-Dinitro-6-methylphenol	ChEBI
3,5-Dinitro-2-hydroxytoluene	ChEBI
6-Methyl-2,4-dinitrophenol	ChEBI
Antinonnin	ChEBI
DNOC	ChEBI
4,6-Dinitro-ortho-cresol	HMDB
Hedolit, ammonium salt	HMDB
Hedolit, barium salt	HMDB
Hedolit, lead salt	HMDB
DNOC CPD	HMDB
Flavin	HMDB
Hedolit, sodium salt	HMDB
2,4-Dinitro-O-cresol	HMDB
4,6-Dinitro-2-cresol	HMDB
4,6-Dinitro-O-cresol, lead salt	HMDB
4,6-Dinitro-O-cresol, lead(2+) salt	HMDB
Hedolit	HMDB
Hedolit, lead(2+) salt	HMDB
Hedolit, potassium salt	HMDB
4,6-Dinitro-O-cresol, barium salt	HMDB
4,6-Dinitro-O-cresol, potassium salt	HMDB
4,6-Dinitro-O-cresol, sodium salt	HMDB

Chemical Formula

C₇H₆N₂O₅

Average Molecular Mass

198.133 g/mol

Monoisotopic Mass

198.028 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-methyl-4,6-dinitrophenol

Traditional Name

dinitro

SMILES

CC1=CC(=CC(=C1O)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

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

InChI Key

ZXVONLUNISGICL-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
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

nitrotoluene (CHEBI:39349 )
hydroxytoluene (CHEBI:39349 )
dinitrophenol acaricide (CHEBI:39349 )
Nitrophenol herbicides (C18653 )

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	0.29 g/L	ALOGPS
logP	2.09	ALOGPS
logP	2.06	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	4.45	ChemAxon
pKa (Strongest Basic)	-7.8	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	111.87 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	47.73 m³·mol⁻¹	ChemAxon
Polarizability	16.56 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uea-5900000000-addfeb5f588413c4b49c	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-ef71bd0f4a52fb5512f3	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0900000000-b95fb32e9e2211a53407	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0012-0900000000-01b99ab001927e982bea	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a5i-0900000000-274d829ba9ea4ed3734d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a4i-1900000000-091a1f48cba20f4c4067	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0a4i-3900000000-708fd4e0598e94a078db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0pcc-0900000000-b8fd7d7437b5e88d5b63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0596-1900000000-7376fa305e57bacc91ed	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-0002-0900000000-5213e778a3b234c508ca	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-0002-0900000000-5bfd8345420b89a7de64	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-000b-0900000000-961457d0d3fad0fb5a91	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-053j-0900000000-47979f204578ed692f6a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-d59ff0bd014c543ab4e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00dl-0900000000-db05405efe84b782857a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-007p-1900000000-3dabca56b7217ac455e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-8cc0e9707a165de70cde	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ebd2c5a73e30a5a6253d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-002s-0900000000-23028b68fd69670c19c3	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-0udj-9500000000-93be374bf50b7c0c8646	Spectrum
1D NMR	1H NMR Spectrum	Not Available	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

Not Available

HMDB ID

HMDB0245221

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

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11775154

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1960763

3. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26.

2-methyl-4,6-dinitrophenol (CHEM046320)

Structure for CHEM046320: 2-methyl-4,6-dinitrophenol