Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 21:19:40 UTC

Update Date

2021-09-26 22:51:41 UTC

HMDB ID

HMDB0244142

Secondary Accession Numbers

None

Metabolite Identification

Common Name

1,2,4-Trichlorobenzene

Description

1,2,4-Trichlorobenzene, also known as unsym-trichlorobenzene, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. 1,2,4-Trichlorobenzene exists in all living organisms, ranging from bacteria to humans. 1,2,4-Trichlorobenzene is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review very few articles have been published on 1,2,4-Trichlorobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1,2,4-trichlorobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1,2,4-Trichlorobenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

View in JSmol View Stereo Labels

Synonyms

Value	Source
1,2,4-Trichlorbenzol	ChEBI
1,2,5-Trichlorobenzene	ChEBI
As-trichlorobenzene	ChEBI
Trichlorobenzene a	ChEBI
Unsym-trichlorobenzene	ChEBI

Chemical Formula

C₆H₃Cl₃

Average Molecular Weight

181.447

Monoisotopic Molecular Weight

179.930033217

IUPAC Name

1,2,4-trichlorobenzene

Traditional Name

1,2, 4-trichlorobenzene

CAS Registry Number

Not Available

SMILES

ClC1=CC=C(Cl)C(Cl)=C1

InChI Identifier

InChI=1S/C6H3Cl3/c7-4-1-2-5(8)6(9)3-4/h1-3H

InChI Key

PBKONEOXTCPAFI-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Chlorobenzenes

Alternative Parents

Substituents

Chlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

trichlorobenzene (CHEBI:28222 )
a small molecule (124-TCB )

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Cellular substructure

Membrane (HMDB: HMDB0244142)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.08	ALOGPS
logP	3.79	ChemAxon
logS	-3.8	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	40.47 m³·mol⁻¹	ChemAxon
Polarizability	15.44 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	131.558	30932474
DeepCCS	[M-H]-	127.728	30932474
DeepCCS	[M-2H]-	164.965	30932474
DeepCCS	[M+Na]+	140.505	30932474
AllCCS	[M+H]+	130.3	32859911
AllCCS	[M+H-H2O]+	125.8	32859911
AllCCS	[M+NH4]+	134.4	32859911
AllCCS	[M+Na]+	135.6	32859911
AllCCS	[M-H]-	118.5	32859911
AllCCS	[M+Na-2H]-	120.4	32859911
AllCCS	[M+HCOO]-	122.5	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
1,2,4-Trichlorobenzene	ClC1=CC=C(Cl)C(Cl)=C1	1662.8	Standard polar	33892256
1,2,4-Trichlorobenzene	ClC1=CC=C(Cl)C(Cl)=C1	1151.3	Standard non polar	33892256
1,2,4-Trichlorobenzene	ClC1=CC=C(Cl)C(Cl)=C1	1195.9	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trichlorobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-003r-2900000000-073481c62b708be88163	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 1,2,4-Trichlorobenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-001i-2900000000-2b812a3ae463cff4e018	2014-09-20	Not Available	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 10V, Positive-QTOF	splash10-001i-0900000000-72c4f920845f485f580c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 20V, Positive-QTOF	splash10-001i-0900000000-5660a94b26080f040978	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 40V, Positive-QTOF	splash10-001i-0900000000-899f74e21948b9fd3a2d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 10V, Negative-QTOF	splash10-004i-0900000000-ba346e43f72739903752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 20V, Negative-QTOF	splash10-004i-0900000000-ba346e43f72739903752	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 40V, Negative-QTOF	splash10-004i-1900000000-7addaeecd334f910883c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 10V, Negative-QTOF	splash10-004i-0900000000-c13ac7310423ef90149d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 20V, Negative-QTOF	splash10-004i-0900000000-c13ac7310423ef90149d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 40V, Negative-QTOF	splash10-004i-0900000000-c13ac7310423ef90149d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 10V, Positive-QTOF	splash10-001i-0900000000-0d665418e6e6f0a5dc77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 20V, Positive-QTOF	splash10-001i-0900000000-0d665418e6e6f0a5dc77	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 1,2,4-Trichlorobenzene 40V, Positive-QTOF	splash10-001i-0900000000-0d665418e6e6f0a5dc77	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13862559

KEGG Compound ID

C06594

BioCyc ID

124-TCB

BiGG ID

Not Available

Wikipedia Link

1,2,4-Trichlorobenzene

METLIN ID

Not Available

PubChem Compound

PDB ID

Not Available

ChEBI ID

28222

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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. [PubMed:31557052 ]

Showing metabocard for 1,2,4-Trichlorobenzene (HMDB0244142)

MOL for HMDB0244142 (1,2,4-Trichlorobenzene)

3D MOL for HMDB0244142 (1,2,4-Trichlorobenzene)

3D SDF for HMDB0244142 (1,2,4-Trichlorobenzene)

3D-SDF for HMDB0244142 (1,2,4-Trichlorobenzene)

PDB for HMDB0244142 (1,2,4-Trichlorobenzene)

3D PDB for HMDB0244142 (1,2,4-Trichlorobenzene)

SMILES for HMDB0244142 (1,2,4-Trichlorobenzene)

INCHI for HMDB0244142 (1,2,4-Trichlorobenzene)

Structure for HMDB0244142 (1,2,4-Trichlorobenzene)

3D Structure for HMDB0244142 (1,2,4-Trichlorobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra