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Showing metabocard for 4-Chlorotoluene (HMDB0246404)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:25:35 UTC
Update Date2021-09-26 22:55:28 UTC
HMDB IDHMDB0246404
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chlorotoluene
Description1-chloro-4-methylbenzene belongs to the class of organic compounds known as chlorobenzenes. Chlorobenzenes are compounds containing one or more chlorine atoms attached to a benzene moiety. Based on a literature review a significant number of articles have been published on 1-chloro-4-methylbenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorotoluene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorotoluene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246404 (4-Chlorotoluene)


  Mrv1533004231523272D          

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

3D MOL for HMDB0246404 (4-Chlorotoluene)

HMDB0246404
     RDKit          3D
4-Chlorotoluene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2633   -0.0505   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -0.0064   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -1.1597   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -1.1446   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.0441    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.0798    0.1140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.2000    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.1773    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.0782   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.7410    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.0399    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -2.1024   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.0537   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    2.1476    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.0892    0.1587 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

3D SDF for HMDB0246404 (4-Chlorotoluene)


  Mrv1533004231523272D          

  8  8  0  0  0  0            999 V2000
    0.7145    2.0625    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
    1.4289    0.8250    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
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 Cl  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
  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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  2  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246404

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3

> <INCHI_KEY>
NPDACUSDTOMAMK-UHFFFAOYSA-N

> <FORMULA>
C7H7Cl

> <MOLECULAR_WEIGHT>
126.58

> <EXACT_MASS>
126.0236279

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
13.219900655851593

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-chloro-4-methylbenzene

> <ALOGPS_LOGP>
3.30

> <JCHEM_LOGP>
3.0907118816666665

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
0.0

> <JCHEM_REFRACTIVITY>
35.903999999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
P-chlorotoluene

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246404 (4-Chlorotoluene)

HMDB0246404
     RDKit          3D
4-Chlorotoluene
 15 15  0  0  0  0  0  0  0  0999 V2000
   -2.2633   -0.0505   -0.0770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7742   -0.0064   -0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0193   -1.1597   -0.1080 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590   -1.1446   -0.0659 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0496    0.0441    0.0590 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8025    0.0798    0.1140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3015    1.2000    0.1384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0768    1.1773    0.0956 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6616    0.0782   -1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6530    0.7410    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6350   -1.0399    0.2916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5530   -2.1024   -0.2067 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9395   -2.0537   -0.1287 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8380    2.1476    0.2376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6540    2.0892    0.1587 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
  5  7  1  0
  7  8  2  0
  8  2  1  0
  1  9  1  0
  1 10  1  0
  1 11  1  0
  3 12  1  0
  4 13  1  0
  7 14  1  0
  8 15  1  0
M  END
Download

PDB for HMDB0246404 (4-Chlorotoluene)

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   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    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8                                                       
CONECT    8    7    2                                                       
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0246404 (4-Chlorotoluene)

COMPND    HMDB0246404
HETATM    1  C1  UNL     1      -2.263  -0.051  -0.077  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.774  -0.006  -0.029  1.00  0.00           C  
HETATM    3  C3  UNL     1      -0.019  -1.160  -0.108  1.00  0.00           C  
HETATM    4  C4  UNL     1       1.359  -1.145  -0.066  1.00  0.00           C  
HETATM    5  C5  UNL     1       2.050   0.044   0.059  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.802   0.080   0.114  1.00  0.00          CL  
HETATM    7  C6  UNL     1       1.301   1.200   0.138  1.00  0.00           C  
HETATM    8  C7  UNL     1      -0.077   1.177   0.096  1.00  0.00           C  
HETATM    9  H1  UNL     1      -2.662   0.078  -1.095  1.00  0.00           H  
HETATM   10  H2  UNL     1      -2.653   0.741   0.616  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.635  -1.040   0.292  1.00  0.00           H  
HETATM   12  H4  UNL     1      -0.553  -2.102  -0.207  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.939  -2.054  -0.129  1.00  0.00           H  
HETATM   14  H6  UNL     1       1.838   2.148   0.238  1.00  0.00           H  
HETATM   15  H7  UNL     1      -0.654   2.089   0.159  1.00  0.00           H  
CONECT    1    2    9   10   11
CONECT    2    3    3    8
CONECT    3    4   12
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    8   14
CONECT    8   15
END
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SMILES for HMDB0246404 (4-Chlorotoluene)

CC1=CC=C(Cl)C=C1
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INCHI for HMDB0246404 (4-Chlorotoluene)

InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
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View in JSmolView Stereo Labels
Synonyms
ValueSource
4-Chlorotoluene, ion(1+)MeSH
4-Chlorotoluene, 38CL-labeledMeSH
p-ChlorotolueneMeSH
Para-chlorotolueneMeSH
Chemical FormulaC7H7Cl
Average Molecular Weight126.58
Monoisotopic Molecular Weight126.0236279
IUPAC Name1-chloro-4-methylbenzene
Traditional NameP-chlorotoluene
CAS Registry NumberNot Available
SMILES
CC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChI KeyNPDACUSDTOMAMK-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
  • Toluene
  • 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 locationSource
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
logP3.3ALOGPS
logP3.09ChemAxon
logS-3ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.9 m³·mol⁻¹ChemAxon
Polarizability13.22 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]+125.68230932474
DeepCCS[M-H]-122.29430932474
DeepCCS[M-2H]-159.18130932474
DeepCCS[M+Na]+134.3130932474
AllCCS[M+H]+120.532859911
AllCCS[M+H-H2O]+115.532859911
AllCCS[M+NH4]+125.132859911
AllCCS[M+Na]+126.532859911
AllCCS[M-H]-118.132859911
AllCCS[M+Na-2H]-120.532859911
AllCCS[M+HCOO]-123.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202216.9993 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.98 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2005.8 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid677.6 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid266.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid490.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid308.1 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid690.5 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid699.4 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)494.4 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1393.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid605.1 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1467.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid509.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid475.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate661.6 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA383.2 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water122.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-ChlorotolueneCC1=CC=C(Cl)C=C11385.3Standard polar33892256
4-ChlorotolueneCC1=CC=C(Cl)C=C1936.5Standard non polar33892256
4-ChlorotolueneCC1=CC=C(Cl)C=C1960.8Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorotoluene GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-9800000000-27e158a9695179cd11c42021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorotoluene GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Positive-QTOFsplash10-004i-0900000000-265fa7f2405d8bc3a3352016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Positive-QTOFsplash10-004i-0900000000-8e02ae0b4a5bb50e4c132016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Positive-QTOFsplash10-004i-8900000000-67c6f3dceb36c29e73912016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Negative-QTOFsplash10-004i-0900000000-26178711862202b4426b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Negative-QTOFsplash10-004i-0900000000-26178711862202b4426b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Negative-QTOFsplash10-004i-6900000000-98716645e80dfe7885792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Positive-QTOFsplash10-004i-1900000000-76e788e42b07b774d5642021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Positive-QTOFsplash10-004i-9800000000-97a46ee6579af8823c082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Positive-QTOFsplash10-00kf-9000000000-254acd05c95ea96428222021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 10V, Negative-QTOFsplash10-004i-0900000000-451a70346b6710f84e6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 20V, Negative-QTOFsplash10-004i-0900000000-451a70346b6710f84e6b2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorotoluene 40V, Negative-QTOFsplash10-00or-7900000000-62ea3de487c784e28bbd2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
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 ID13875160
KEGG Compound IDC14451
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7810
PDB IDNot Available
ChEBI IDNot Available
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 References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]