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Showing metabocard for m-Dichlorobenzene (HMDB0059855)

IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:11 UTC
Update Date2017-12-07 16:03:19 UTC
HMDB IDHMDB0059855
Secondary Accession Numbers
  • HMDB59855
Metabolite Identification
Common Namem-Dichlorobenzene
Descriptionm-Dichlorobenzene belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. m-Dichlorobenzene exists as a solid and is considered to be practically insoluble (in water) and relatively neutral. Within the cell, m-dichlorobenzene is primarily located in the membrane (predicted from logP). m-Dichlorobenzene can be converted into spirodiclofen. m-Dichlorobenzene is a potentially toxic compound.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
m-Phenylene dichlorideChEBI
Meta-dichlorobenzeneChEBI
MetadichlorobenzeneChEBI
1,3-DichlorobenzeneHMDB
Chemical FormulaC6H4Cl2
Average Molecular Weight147.002
Monoisotopic Molecular Weight145.969005542
IUPAC Name1,3-dichlorobenzene
Traditional Name3-dichlorobenzene
CAS Registry NumberNot Available
SMILES
ClC1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
InChI KeyZPQOPVIELGIULI-UHFFFAOYSA-N
Chemical Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentDichlorobenzenes
Alternative Parents
Substituents
  • 1,3-dichlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Disposition

Source:

Biological location:

Role

Environmental role:

Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 g/LALOGPS
logP3.45ALOGPS
logP3.18ChemAxon
logS-3.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.67 m³·mol⁻¹ChemAxon
Polarizability13.28 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c4View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-7900000000-e1d7f62522ad8abfbc9eView in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-1900000000-1207145e8dd1dbd6ef68View in MoNA
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-2900000000-2281bf748000d702c707View in MoNA
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c4View in MoNA
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-a3ed59e8b50943bb1a99View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-981c08953feda7b094e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-981c08953feda7b094e4View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1900000000-02f1e39ad7a96a59470fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-6e3ba38a82febd07ba41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6e3ba38a82febd07ba41View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3900000000-29f04df89a8c0025da23View in MoNA
Biological Properties
Cellular Locations
  • Membrane (predicted from logP)
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13857694
KEGG Compound IDC19397
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound10943
PDB IDNot Available
ChEBI ID36693
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available