ContaminantDB: 2,4-Dichloroaniline

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

Record Information

Version

1.0

Creation Date

2016-05-19 04:01:49 UTC

Update Date

2016-11-09 01:14:39 UTC

Accession Number

CHEM012789

Identification

Common Name

2,4-Dichloroaniline

Class

Small Molecule

Description

A dichloroaniline carrying chloro substituents at positions 2 and 4.

Contaminant Sources

HPV EPA Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Amino-2,4-dichlorobenzene	ChEBI
2,4-DCA	ChEBI
2,4-Dichloranilin	ChEBI
2,4-Dichlorobenzenamine	ChEBI
2,4-Dichlorophenylamine	ChEBI
O,p-Dichloroaniline	ChEBI
2,4-Dichloroaniline hydrochloride	HMDB

Chemical Formula

C₆H₅Cl₂N

Average Molecular Mass

162.010 g/mol

Monoisotopic Mass

160.980 g/mol

CAS Registry Number

554-00-7

IUPAC Name

2,4-dichloroaniline

Traditional Name

2,4-dichloroaniline

SMILES

NC1=C(Cl)C=C(Cl)C=C1

InChI Identifier

InChI=1S/C6H5Cl2N/c7-4-1-2-6(9)5(8)3-4/h1-3H,9H2

InChI Key

KQCMTOWTPBNWDB-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Dichlorobenzenes

Alternative Parents

Substituents

Aniline or substituted anilines
1,3-dichlorobenzene
Aryl halide
Aryl chloride
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organonitrogen compound
Organochloride
Organohalogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dichloroaniline (CHEBI:46635 )

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	0.6 g/L	ALOGPS
logP	2.73	ALOGPS
logP	2.35	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Basic)	1.98	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	26.02 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.37 m³·mol⁻¹	ChemAxon
Polarizability	14.65 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	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	splash10-03di-3900000000-bd7deae4e5bf1a6a70af	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 25V, Positive	splash10-03fr-0900000000-8dbbc59283e1df3c374e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-03di-0900000000-caf817eece54020f47a5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004i-0900000000-3cf2772f71eb7717fe47	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-03fr-0900000000-2743b7edd5a168cc69db	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-03di-0900000000-2c645a683df07f0211a7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 65V, Positive	splash10-004i-0900000000-e91f6fc4c0fbd8bbc93b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-004i-0900000000-554cf50c46f646db7bf4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 55V, Positive	splash10-004i-0900000000-97cd3ba53e05fe0dca37	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 150V, Positive	splash10-006w-9100000000-16e82021636bd445deb8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 180V, Positive	splash10-00di-9000000000-4fb99afb34a763817b72	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 120V, Positive	splash10-002e-9200000000-525d102fc88fc44168df	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 105V, Positive	splash10-002e-9400000000-e38484b0f8be6688e06a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-004j-8900000000-588053152e3c9a5840c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-3900000000-d7931cb8963910446a64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-23734af480eff18dfe23	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-cbee92585575fc670cd2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-5900000000-d5f140b77ea17c72a102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-0fb098df7773264a5ca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-0fb098df7773264a5ca2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-6900000000-c064fbd8462f0cf758f2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0900000000-923795c444371b4a581e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-923795c444371b4a581e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-4900000000-b96e4ff4c8b31ce41a16	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-0538ea7f1a225ce225ae	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-0538ea7f1a225ce225ae	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

HMDB0245450

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=17624189

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22321051

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.

2,4-Dichloroaniline (CHEM012789)

Structure for CHEM012789: 2,4-Dichloroaniline