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Showing metabocard for m-Dichlorobenzene (HMDB0059855)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2013-03-07 21:33:11 UTC
Update Date2022-03-07 03:17:37 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0059855 (m-Dichlorobenzene)


  Mrv1652303202019022D          

  8  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
Download

3D MOL for HMDB0059855 (m-Dichlorobenzene)

HMDB0059855
     RDKit          3D
m-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7190   -1.5284    0.0426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.6800    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.4291    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.7643    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.6213   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.3696   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    3.1316   -0.0857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    0.6858   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.4928    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.3217    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    1.1506   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.2575   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
M  END
Download

3D SDF for HMDB0059855 (m-Dichlorobenzene)


  Mrv1652303202019022D          

  8  8  0  0  0  0            999 V2000
    2.1434   -0.4125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0059855

> <DATABASE_NAME>
hmdb

> <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

> <FORMULA>
C6H4Cl2

> <MOLECULAR_WEIGHT>
147.002

> <EXACT_MASS>
145.969005542

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
13.280045858927256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dichlorobenzene

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.181335168666666

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.6676

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-dichlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0059855 (m-Dichlorobenzene)

HMDB0059855
     RDKit          3D
m-Dichlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    2.7190   -1.5284    0.0426 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1832   -0.6800    0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0250   -1.4291    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1947   -0.7643    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758    0.6213   -0.0174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1163    1.3696   -0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1702    3.1316   -0.0857 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0814    0.6858   -0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0781   -2.4928    0.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1084   -1.3217    0.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    1.1506   -0.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0052    1.2575   -0.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  6  8  2  0
  8  2  1  0
  3  9  1  0
  4 10  1  0
  5 11  1  0
  8 12  1  0
M  END
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PDB for HMDB0059855 (m-Dichlorobenzene)

HEADER    PROTEIN                                 20-MAR-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-MAR-20         0                                  
HETATM    1 Cl   UNK     0       4.001  -0.770   0.000  0.00  0.00          Cl+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0059855 (m-Dichlorobenzene)

COMPND    HMDB0059855
HETATM    1 CL1  UNL     1       2.719  -1.528   0.043  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.183  -0.680   0.019  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.025  -1.429   0.039  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.195  -0.764   0.020  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.276   0.621  -0.017  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.116   1.370  -0.037  1.00  0.00           C  
HETATM    7 CL2  UNL     1      -0.170   3.132  -0.086  1.00  0.00          CL  
HETATM    8  C6  UNL     1       1.081   0.686  -0.018  1.00  0.00           C  
HETATM    9  H1  UNL     1       0.078  -2.493   0.068  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.108  -1.322   0.035  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.226   1.151  -0.032  1.00  0.00           H  
HETATM   12  H4  UNL     1       2.005   1.257  -0.034  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    8
CONECT    3    4    9
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    8    8
CONECT    8   12
END
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SMILES for HMDB0059855 (m-Dichlorobenzene)

ClC1=CC(Cl)=CC=C1
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INCHI for HMDB0059855 (m-Dichlorobenzene)

InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
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View in JSmolView Stereo Labels
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
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular 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
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+125.61930932474
DeepCCS[M-H]-122.38730932474
DeepCCS[M-2H]-159.41830932474
DeepCCS[M+Na]+134.31730932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.432859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.932859911
AllCCS[M-H]-116.632859911
AllCCS[M+Na-2H]-119.032859911
AllCCS[M+HCOO]-121.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
m-DichlorobenzeneClC1=CC(Cl)=CC=C11441.9Standard polar33892256
m-DichlorobenzeneClC1=CC(Cl)=CC=C1986.6Standard non polar33892256
m-DichlorobenzeneClC1=CC(Cl)=CC=C11006.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - m-Dichlorobenzene GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c42014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - m-Dichlorobenzene EI-B (Non-derivatized)splash10-0002-7900000000-e1d7f62522ad8abfbc9e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - m-Dichlorobenzene EI-B (Non-derivatized)splash10-0002-1900000000-1207145e8dd1dbd6ef682017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - m-Dichlorobenzene EI-B (Non-derivatized)splash10-0002-2900000000-2281bf748000d702c7072017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - m-Dichlorobenzene GC-MS (Non-derivatized)splash10-01ot-1911110000-f6260abecf7b329b06c42017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-2900000000-a3ed59e8b50943bb1a992017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - m-Dichlorobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - m-Dichlorobenzene EBE 12V, positive-QTOFsplash10-0002-0900000000-b53c01a205ef67a09ee62020-07-22HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 10V, Positive-QTOFsplash10-0002-0900000000-981c08953feda7b094e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 20V, Positive-QTOFsplash10-0002-0900000000-981c08953feda7b094e42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 40V, Positive-QTOFsplash10-0002-1900000000-02f1e39ad7a96a59470f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 10V, Negative-QTOFsplash10-0006-0900000000-6e3ba38a82febd07ba412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 20V, Negative-QTOFsplash10-0006-0900000000-6e3ba38a82febd07ba412016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 40V, Negative-QTOFsplash10-0006-3900000000-29f04df89a8c0025da232016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 10V, Positive-QTOFsplash10-0002-0900000000-a9d440f8a98d9647aefb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 20V, Positive-QTOFsplash10-0002-0900000000-a9d440f8a98d9647aefb2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 40V, Positive-QTOFsplash10-0002-0900000000-d0500c4431b70d46583f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 10V, Negative-QTOFsplash10-0006-0900000000-49a9c8d124e4edc0341a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 20V, Negative-QTOFsplash10-0006-0900000000-49a9c8d124e4edc0341a2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - m-Dichlorobenzene 40V, Negative-QTOFsplash10-0006-1900000000-9e0fb848fd0b53c8ecd42021-09-23Wishart LabView Spectrum
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
FooDB 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
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available