ContaminantDB: 2-hydroxylamino-4,6-dinitrotoluene

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

Record Information

Version

1.0

Creation Date

2016-05-27 01:44:42 UTC

Update Date

2016-11-09 01:22:34 UTC

Accession Number

CHEM041908

Identification

Common Name

2-hydroxylamino-4,6-dinitrotoluene

Class

Small Molecule

Description

A member of the class of nitrotoluenes that is 4,6-dinitrotoluene bearing an additional hydroxylamino substituent at position 2.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4,6-Dinitro-2-hydroxylaminotoluene	ChEBI
2-HADNT	MetaCyc, MeSH

Chemical Formula

C₇H₇N₃O₅

Average Molecular Mass

213.149 g/mol

Monoisotopic Mass

213.039 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-(2-methyl-3,5-dinitrophenyl)hydroxylamine

Traditional Name

N-(2-methyl-3,5-dinitrophenyl)hydroxylamine

SMILES

CC1=C(C=C(C=C1NO)[N+]([O-])=O)[N+]([O-])=O

InChI Identifier

InChI=1S/C7H7N3O5/c1-4-6(8-11)2-5(9(12)13)3-7(4)10(14)15/h2-3,8,11H,1H3

InChI Key

KONVLHWTMAMGAA-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
Nitrobenzene
N-phenylhydroxylamine
1-hydroxylamino, 4-unsubstituted benzenoid
1-hydroxylamino, 2-unsubstituted benzenoid
Nitroaromatic compound
Arylhydroxamate
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
N-organohydroxylamine
Organic 1,3-dipolar compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic zwitterion
Organonitrogen compound
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydroxylamines (CHEBI:19644 )
nitrotoluene (CHEBI:19644 )
an aromatic compound (CPD-10447 )

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	0.33 g/L	ALOGPS
logP	1.44	ALOGPS
logP	1.87	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	11.56	ChemAxon
pKa (Strongest Basic)	1.83	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	118.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	50.73 m³·mol⁻¹	ChemAxon
Polarizability	18.09 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-106316af3f878c4dc3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0920000000-164ea57b19341a6fe360	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0301-1900000000-da80eb71aec5be0e3c2f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-f498cdbad6a811ea2c01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0090000000-089340c22e1d0e4b6181	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-03di-2090000000-54b29675e81cceb09c85	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

HMDB0304072

FooDB ID

FDB030336

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

CPD-10447

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

4588399

ChEBI ID

19644

PubChem Compound ID

Not Available

Kegg Compound ID

C16393

YMDB ID

Not Available

ECMDB ID

M2MDB004127

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

2-hydroxylamino-4,6-dinitrotoluene (CHEM041908)

Structure for CHEM041908: 2-hydroxylamino-4,6-dinitrotoluene