ContaminantDB: 2,4-Dinitroaniline

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:55:59 UTC

Update Date

2016-11-09 01:15:15 UTC

Accession Number

CHEM015643

Identification

Common Name

2,4-Dinitroaniline

Class

Small Molecule

Description

A nitroaniline consisting of an aniline core having two nitro substituents located at the 2- and 4-positions.

Contaminant Sources

HPV EPA Chemicals
OSHA Hazardous Chemicals
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-2,4-dinitrobenzene	ChEBI
2,4-Dinitroaminobenzene	ChEBI
2,4-Dinitroanilin	ChEBI
2,4-Dinitroanilina	ChEBI
2,4-Dinitrobenzenamine	ChEBI
2,4-Dinitrobenzeneamine	ChEBI
2,4-Dinitrophenylamine	ChEBI
2,4-Nitroaniline	ChEBI

Chemical Formula

C₆H₅N₃O₄

Average Molecular Mass

183.123 g/mol

Monoisotopic Mass

183.028 g/mol

CAS Registry Number

97-02-9

IUPAC Name

2,4-dinitroaniline

Traditional Name

2,4-dinitroaniline

SMILES

NC1=C(C=C(C=C1)N(=O)=O)N(=O)=O

InChI Identifier

InChI=1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2

InChI Key

LXQOQPGNCGEELI-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Aniline and substituted anilines

Direct Parent

Dinitroanilines

Alternative Parents

Substituents

Dinitroaniline
Nitrobenzene
Nitroaromatic compound
C-nitro compound
Organic nitro compound
Organic oxoazanium
Allyl-type 1,3-dipolar organic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organic nitrogen compound
Organic zwitterion
Primary amine
Organonitrogen compound
Amine
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

nitroaniline (CHEBI:34242 )

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	0.3 g/L	ALOGPS
logP	1.71	ALOGPS
logP	1.67	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	14.12	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	117.66 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	45.41 m³·mol⁻¹	ChemAxon
Polarizability	14.95 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	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	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-001i-0900000000-b75b15467495723dbc55	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a6r-0900000000-a4842249ee065f4af3a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a6r-1900000000-7ab8e33665c6e98deb96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0900000000-f4667bc191e5b92c1e5a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0900000000-d61ae4745b65f98efb73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00e9-1900000000-8b86bf6d0b2c52a02480	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

Not Available

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

2,4-Dinitroaniline

Chemspider ID

Not Available

ChEBI ID

34242

PubChem Compound ID

7321

Kegg Compound ID

C14713

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=14927800

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18504561

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=20663537

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=21284083

5. https://www.ncbi.nlm.nih.gov/pubmed/?term=4981513

2,4-Dinitroaniline (CHEM015643)

Structure for CHEM015643: 2,4-Dinitroaniline