Human Metabolome Database: Showing metabocard for m-Dichlorobenzene (HMDB0059855)

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

Record Information

Version

4.0

Status

Expected but not Quantified

Creation Date

2013-03-07 21:33:11 UTC

Update Date

2019-07-23 07:13:03 UTC

HMDB ID

HMDB0059855

Secondary Accession Numbers

HMDB59855

Metabolite Identification

Common Name

m-Dichlorobenzene

Description

m-Dichlorobenzene belongs to the family of Chlorobenzenes. These are compounds containing a chlorine atom attached to a benzene moiety

Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
m-Phenylene dichloride	ChEBI
Meta-dichlorobenzene	ChEBI
Metadichlorobenzene	ChEBI
1,3-Dichlorobenzene	HMDB

Chemical Formula

C₆H₄Cl₂

Average Molecular Weight

147.002

Monoisotopic Molecular Weight

145.969005542

IUPAC Name

1,3-dichlorobenzene

Traditional Name

3-dichlorobenzene

CAS Registry Number

Not Available

SMILES

ClC1=CC(Cl)=CC=C1

InChI Identifier

InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H

InChI Key

ZPQOPVIELGIULI-UHFFFAOYSA-N

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as dichlorobenzenes. These 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

1,3-dichlorobenzene
Aryl halide
Aryl chloride
Hydrocarbon derivative
Organochloride
Organohalogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

dichlorobenzene (CHEBI:36693 )
a chloroaromatic compound (CPD-10603 )

Ontology

Disposition

Source:

Synthetic

Physical Properties

State

Not Available

Experimental 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

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	3.45	ALOGPS
logP	3.18	ChemAxon
logS	-3.1	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	35.67 m³·mol⁻¹	ChemAxon
Polarizability	13.28 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-01ot-1911110000-f6260abecf7b329b06c4	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-7900000000-e1d7f62522ad8abfbc9e	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-1900000000-1207145e8dd1dbd6ef68	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0002-2900000000-2281bf748000d702c707	JSpectraViewer \| MoNA
GC-MS	GC-MS Spectrum - GC-MS (Non-derivatized)	splash10-01ot-1911110000-f6260abecf7b329b06c4	JSpectraViewer \| MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0002-2900000000-a3ed59e8b50943bb1a99	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0900000000-981c08953feda7b094e4	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-981c08953feda7b094e4	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-1900000000-02f1e39ad7a96a59470f	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-6e3ba38a82febd07ba41	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-6e3ba38a82febd07ba41	JSpectraViewer \| MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-3900000000-29f04df89a8c0025da23	JSpectraViewer \| MoNA

Biological Properties

Cellular Locations

Membrane (predicted from logP)

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/Pathwhiz	KEGG

Normal Concentrations

Not Available

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

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

13857694

KEGG Compound ID

C19397

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10943

PDB ID

Not Available

ChEBI ID

36693

Food Biomarker Ontology

Not Available

VMH ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Not Available

Showing metabocard for m-Dichlorobenzene (HMDB0059855)

Structure for HMDB0059855 (m-Dichlorobenzene)