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Showing metabocard for m-Dichlorobenzene (HMDB0059855)

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Record Information
Version4.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:11 UTC
Update Date2019-07-23 07:13:03 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 is possibly neutral. The liver damage caused in rats by m-Dichlorobenzene is accompanied by induction of xenobiotic metabolizing enzymes of the phenobarbital type. m-Dichlorobenzene is a potentially toxic compound. No information is available on the reproductive, developmental, or carcinogenic effects of 1,4-dichlorobenzene in humans. This leads to an increased release of T4 and T3 in the thyroid follicles. Acute (short-term) exposure to 1,4-dichlorobenzene, via inhalation in humans, results in irritation of the skin, throat, and eyes. In rats, a disturbance in thyroid homoeostasis can develop by hepatic enzyme induction: m-Dichlorobenzene induces glucuronosyl transferases. A National Toxicology Program (NTP) study reported that 1,4-dichlorobenzene caused kidney tumors in male rats and liver tumors in both sexes of mice by gavage (experimentally placing the chemical in their stomachs). The conjugation of the thyroid hormones thyroxine (T4) and triiodothyronine (T3) is increased by the induction of glucuronosyl transferases. Chronic (long-term) 1,4-dichlorobenzene inhalation exposure in humans results in effects on the liver, skin, and central nervous system (CNS).
Structure
Data?1563865983
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
m-Phenylene dichlorideChEBI
Meta-dichlorobenzeneChEBI
MetadichlorobenzeneChEBI
1,3-DichlorobenzeneHMDB
m-DichlorobenzeneChEBI
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
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.
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
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c4Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-7900000000-e1d7f62522ad8abfbc9eSpectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-1900000000-1207145e8dd1dbd6ef68Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0002-2900000000-2281bf748000d702c707Spectrum
GC-MSGC-MS Spectrum - GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c4Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-a3ed59e8b50943bb1a99Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0900000000-981c08953feda7b094e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0900000000-981c08953feda7b094e4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-1900000000-02f1e39ad7a96a59470fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0900000000-6e3ba38a82febd07ba41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0006-0900000000-6e3ba38a82febd07ba41Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-3900000000-29f04df89a8c0025da23Spectrum
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 LinkDichlorobenzene
METLIN IDNot Available
PubChem Compound10943
PDB IDNot Available
ChEBI ID36693
Food Biomarker OntologyNot Available
VMH IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available