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Showing metabocard for Chlorobenzene (HMDB0041855)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-13 11:44:13 UTC
Update Date2022-03-07 02:57:13 UTC
HMDB IDHMDB0041855
Secondary Accession Numbers
  • HMDB41855
Metabolite Identification
Common NameChlorobenzene
DescriptionChlorobenzene, also known as benzene chloride or monochlorbenzol, belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Chlorobenzene 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 a significant number of articles have been published on Chlorobenzene.
Structure
Data?1563863708
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041855 (Chlorobenzene)


  Mrv1652305271900052D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    0.0000 C   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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041855 (Chlorobenzene)

HMDB0041855
     RDKit          3D
Chlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0658   -0.1789    0.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0926    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.2454   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1439   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1105   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.2541    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.1522    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2354   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.0187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    0.1477   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2305    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.0199    0.0444 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  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

3D SDF for HMDB0041855 (Chlorobenzene)


  Mrv1652305271900052D          

  7  7  0  0  0  0            999 V2000
    0.7145   -0.4125    0.0000 C   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
    0.0000    0.0000    0.0000 C   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
    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
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  6  4  2  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041855

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H

> <INCHI_KEY>
MVPPADPHJFYWMZ-UHFFFAOYSA-N

> <FORMULA>
C6H5Cl

> <MOLECULAR_WEIGHT>
112.557

> <EXACT_MASS>
112.007977867

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
11.062295432709258

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
chlorobenzene

> <ALOGPS_LOGP>
2.78

> <JCHEM_LOGP>
2.5772904923333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
30.8628

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.03e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorobenzene

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0041855 (Chlorobenzene)

HMDB0041855
     RDKit          3D
Chlorobenzene
 12 12  0  0  0  0  0  0  0  0999 V2000
    3.0658   -0.1789    0.0248 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3153   -0.0926    0.0104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678   -1.2454   -0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8050   -1.1439   -0.0256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4246    0.1105   -0.0111 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    1.2541    0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6930    1.1522    0.0247 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0018   -2.2354   -0.0268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4417   -2.0187   -0.0453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5058    0.1477   -0.0203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1347    2.2305    0.0255 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3395    2.0199    0.0444 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  2  0
  7  2  1  0
  3  8  1  0
  4  9  1  0
  5 10  1  0
  6 11  1  0
  7 12  1  0
M  END
Download

PDB for HMDB0041855 (Chlorobenzene)

HEADER    PROTEIN                                 27-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-19         0                                  
HETATM    1  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   1.540   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
CONECT    1    2    3                                                       
CONECT    2    1    4                                                       
CONECT    3    1    5                                                       
CONECT    4    2    6                                                       
CONECT    5    3    6                                                       
CONECT    6    4    5    7                                                  
CONECT    7    6                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   14    0
END
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3D PDB for HMDB0041855 (Chlorobenzene)

COMPND    HMDB0041855
HETATM    1 CL1  UNL     1       3.066  -0.179   0.025  1.00  0.00          CL  
HETATM    2  C1  UNL     1       1.315  -0.093   0.010  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.568  -1.245  -0.015  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.805  -1.144  -0.026  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.425   0.110  -0.011  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.671   1.254   0.014  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.693   1.152   0.025  1.00  0.00           C  
HETATM    8  H1  UNL     1       1.002  -2.235  -0.027  1.00  0.00           H  
HETATM    9  H2  UNL     1      -1.442  -2.019  -0.045  1.00  0.00           H  
HETATM   10  H3  UNL     1      -2.506   0.148  -0.020  1.00  0.00           H  
HETATM   11  H4  UNL     1      -1.135   2.231   0.025  1.00  0.00           H  
HETATM   12  H5  UNL     1       1.340   2.020   0.044  1.00  0.00           H  
CONECT    1    2
CONECT    2    3    3    7
CONECT    3    4    8
CONECT    4    5    5    9
CONECT    5    6   10
CONECT    6    7    7   11
CONECT    7   12
END
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SMILES for HMDB0041855 (Chlorobenzene)

ClC1=CC=CC=C1
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INCHI for HMDB0041855 (Chlorobenzene)

InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzene chlorideChEBI
MonochlorbenzolChEBI
MonochlorobenzeneChEBI
PHCLChEBI
Phenyl chlorideChEBI
6-Chlorobenzene-1,2,4-triolHMDB
6-ChlorohydroxyquinolHMDB
Abluton T30HMDB
ChloorbenzeenHMDB
ChlorbenzeneHMDB
ChlorbenzolHMDB
Chloro-benzeneHMDB
ChlorobenzenHMDB
Chlorobenzene (acd/name 4.0)HMDB
ChlorobenzenuHMDB
ChlorobenzolHMDB
Chlorobenzol(dot)HMDB
ClorobenzeneHMDB
IP carrier T 40HMDB
MCBHMDB
mono-ChlorobenzeneHMDB
MonochloorbenzeenHMDB
MonochlorbenzeneHMDB
MonoclorobenzeneHMDB
Tetrosin SPHMDB
Chemical FormulaC6H5Cl
Average Molecular Weight112.557
Monoisotopic Molecular Weight112.007977867
IUPAC Namechlorobenzene
Traditional Namechlorobenzene
CAS Registry Number108-90-7
SMILES
ClC1=CC=CC=C1
InChI Identifier
InChI=1S/C6H5Cl/c7-6-4-2-1-3-5-6/h1-5H
InChI KeyMVPPADPHJFYWMZ-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassHalobenzenes
Direct ParentChlorobenzenes
Alternative Parents
Substituents
  • Chlorobenzene
  • 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
Role
Industrial application
Physical Properties
StateLiquid
Experimental Molecular Properties
PropertyValueReference
Melting Point-45.2 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility0.5 mg/mL at 25 °CNot Available
LogP2.84Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.6 g/LALOGPS
logP2.78ALOGPS
logP2.58ChemAxon
logS-2.3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.86 m³·mol⁻¹ChemAxon
Polarizability11.06 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]+120.27530932474
DeepCCS[M-H]-117.58830932474
DeepCCS[M-2H]-153.9830932474
DeepCCS[M+Na]+128.71730932474
AllCCS[M+H]+120.132859911
AllCCS[M+H-H2O]+115.032859911
AllCCS[M+NH4]+124.832859911
AllCCS[M+Na]+126.232859911
AllCCS[M-H]-115.632859911
AllCCS[M+Na-2H]-118.632859911
AllCCS[M+HCOO]-121.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
ChlorobenzeneClC1=CC=CC=C11195.7Standard polar33892256
ChlorobenzeneClC1=CC=CC=C1825.2Standard non polar33892256
ChlorobenzeneClC1=CC=CC=C1851.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03fr-9700000000-82e784dca91e262a7e4d2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03di-5900000000-0c50f1cf42286eb0397e2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03di-9500000000-12a9a9ae9833f5dbfa912017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03fr-9700000000-82e784dca91e262a7e4d2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03di-5900000000-0c50f1cf42286eb0397e2018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Chlorobenzene EI-B (Non-derivatized)splash10-03di-9500000000-12a9a9ae9833f5dbfa912018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorobenzene GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-7900000000-f0cb54b4cd19ffd26fcf2016-09-22Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chlorobenzene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-6900000000-2d1780378a96036467222014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 10V, Positive-QTOFsplash10-03di-0900000000-6dead520c947adb06d092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 20V, Positive-QTOFsplash10-03di-0900000000-6dead520c947adb06d092016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 40V, Positive-QTOFsplash10-03di-5900000000-f0f0380b80e7b8052a432016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 10V, Negative-QTOFsplash10-03di-0900000000-b1fbfe73227c7467ed982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 20V, Negative-QTOFsplash10-03di-0900000000-b1fbfe73227c7467ed982016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 40V, Negative-QTOFsplash10-03di-3900000000-3e50515b74111df2adf32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 10V, Positive-QTOFsplash10-03di-0900000000-8cce8ed2d5ea8c5978d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 20V, Positive-QTOFsplash10-03di-0900000000-8cce8ed2d5ea8c5978d42021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 40V, Positive-QTOFsplash10-03fr-9800000000-02d9ca432ceef2a11bcf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 10V, Negative-QTOFsplash10-03di-0900000000-5d449324bbd5b43dd4b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 20V, Negative-QTOFsplash10-03di-0900000000-5d449324bbd5b43dd4b42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chlorobenzene 40V, Negative-QTOFsplash10-03di-0900000000-5d449324bbd5b43dd4b42021-09-24Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
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 ID7676
KEGG Compound IDC06990
BioCyc IDCHLOROBENZENE
BiGG IDNot Available
Wikipedia LinkChlorobenzene
METLIN IDNot Available
PubChem Compound7964
PDB IDNot Available
ChEBI ID28097
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1228391
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Dutkiewicz T, Pacholuk B: [Evaluation of chlorobenzene exposure on the basis of determination of 4-chlorocatechol in urine]. Med Pr. 1980;31(4):289-95. [PubMed:7442536 ]
  2. Cesarone CF, Bolognesi C, Santi L: [Influence of structure and physico-chemical properties of chemical agents in the induction of DNA alterations: nitrochlorobenzenes]. Boll Soc Ital Biol Sper. 1980 Aug 30;56(16):1680-6. [PubMed:7459089 ]
  3. Santilio A, Ziemacki G, Stefanelli P, Dommarco R: Evaluation of nitrobenzenes and chlorobenzenes levels in samples of sediments from Italy: a rapid and simple method by automatic extractor and GC/MS ion trap. J Environ Sci Health A Tox Hazard Subst Environ Eng. 2008 Apr;43(5):437-42. doi: 10.1080/10934520701796150. [PubMed:18324529 ]
  4. MORROW PE, MERCER TT: HYGIENIC GUIDE SERIES. CHLOROBENZENE (MONOCHLOROBENZENE, CHLOROBENZOL, PHENYL CHLORIDE). Am Ind Hyg Assoc J. 1964 Jan-Feb;25:97-9. [PubMed:14110685 ]
  5. ROSENBAUM ND, BLEKH RS, et al.: [The use of chlorobenzene as a solvent from the point of view of industrial hygiene]. Gig Sanit. 1947;12(1):21-4. [PubMed:18863227 ]