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Showing metabocard for 4-Chlorophenol (HMDB0246398)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:25:16 UTC
Update Date2021-09-26 22:55:27 UTC
HMDB IDHMDB0246398
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Chlorophenol
Description4-chlorophenol belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring. 4-chlorophenol 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 4-chlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-chlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Chlorophenol 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 HMDB0246398 (4-Chlorophenol)


  Mrv0541 02241205362D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
    1.4289    0.0000    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 HMDB0246398 (4-Chlorophenol)

HMDB0246398
     RDKit          3D
4-Chlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5294   -0.5017   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.2060   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -1.2259    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0087    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.2924   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.6252   -0.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.3022   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.0776   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -0.5206    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.2276    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.8043    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    2.3066   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8908   -0.2724 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
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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3D SDF for HMDB0246398 (4-Chlorophenol)


  Mrv0541 02241205362D          

  8  8  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 O   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
    1.4289    0.0000    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>
HMDB0246398

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H

> <INCHI_KEY>
WXNZTHHGJRFXKQ-UHFFFAOYSA-N

> <FORMULA>
C6H5ClO

> <MOLECULAR_WEIGHT>
128.556

> <EXACT_MASS>
128.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.024294368266357

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-chlorophenol

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.963636620612126

> <JCHEM_PKA_STRONGEST_BASIC>
-6.261855903181934

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.40e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246398 (4-Chlorophenol)

HMDB0246398
     RDKit          3D
4-Chlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.5294   -0.5017   -0.0490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1547   -0.2060   -0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -1.2259    0.0500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1296   -1.0087    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6008    0.2924   -0.0784 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3368    0.6252   -0.0907 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6724    1.3022   -0.1894 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6880    1.0776   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335   -0.5206    0.8376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6068   -2.2276    0.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8592   -1.8043    0.1322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0564    2.3066   -0.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4089    1.8908   -0.2724 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
  3 10  1  0
  4 11  1  0
  7 12  1  0
  8 13  1  0
M  END
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PDB for HMDB0246398 (4-Chlorophenol)

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       1.334  -0.770   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       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   0.000   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 HMDB0246398 (4-Chlorophenol)

COMPND    HMDB0246398
HETATM    1  O1  UNL     1       2.529  -0.502  -0.049  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.155  -0.206  -0.062  1.00  0.00           C  
HETATM    3  C2  UNL     1       0.234  -1.226   0.050  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.130  -1.009   0.045  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.601   0.292  -0.078  1.00  0.00           C  
HETATM    6 CL1  UNL     1      -3.337   0.625  -0.091  1.00  0.00          CL  
HETATM    7  C5  UNL     1      -0.672   1.302  -0.189  1.00  0.00           C  
HETATM    8  C6  UNL     1       0.688   1.078  -0.183  1.00  0.00           C  
HETATM    9  H1  UNL     1       3.033  -0.521   0.838  1.00  0.00           H  
HETATM   10  H2  UNL     1       0.607  -2.228   0.145  1.00  0.00           H  
HETATM   11  H3  UNL     1      -1.859  -1.804   0.132  1.00  0.00           H  
HETATM   12  H4  UNL     1      -1.056   2.307  -0.284  1.00  0.00           H  
HETATM   13  H5  UNL     1       1.409   1.891  -0.272  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    8
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6    7
CONECT    7    8    8   12
CONECT    8   13
END
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SMILES for HMDB0246398 (4-Chlorophenol)

OC1=CC=C(Cl)C=C1
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INCHI for HMDB0246398 (4-Chlorophenol)

InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
p-ChlorophenolChEBI
ParachlorophenolChEBI
4-Chlorophenol ion (1+)MeSH
4-Chlorophenol, nickel (+2) saltMeSH
4-Chlorophenol, titanium (+4) saltMeSH
4-ChlorophenoxideMeSH
Para-monochlorophenolMeSH
4-Chlorophenol, copper (+1) saltMeSH
4-MonochlorophenolMeSH
4-Chlorophenol, potassium saltMeSH
4-Chlorophenol, sodium saltMeSH
Chemical FormulaC6H5ClO
Average Molecular Weight128.556
Monoisotopic Molecular Weight128.002892489
IUPAC Name4-chlorophenol
Traditional Namechlorophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H5ClO/c7-5-1-3-6(8)4-2-5/h1-4,8H
InChI KeyWXNZTHHGJRFXKQ-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as p-chlorophenols. These are chlorophenols carrying a iodine at the C4 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentP-chlorophenols
Alternative Parents
Substituents
  • 4-chlorophenol
  • 1-hydroxy-2-unsubstituted benzenoid
  • Halobenzene
  • Chlorobenzene
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Not AvailableNot 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
logP2.37ALOGPS
logP2.27ChemAxon
logS-0.96ALOGPS
pKa (Strongest Acidic)8.96ChemAxon
pKa (Strongest Basic)-6.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.84 m³·mol⁻¹ChemAxon
Polarizability12.02 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]+123.92530932474
DeepCCS[M-H]-120.60830932474
DeepCCS[M-2H]-157.45330932474
DeepCCS[M+Na]+132.56830932474
AllCCS[M+H]+124.732859911
AllCCS[M+H-H2O]+119.932859911
AllCCS[M+NH4]+129.332859911
AllCCS[M+Na]+130.632859911
AllCCS[M-H]-119.532859911
AllCCS[M+Na-2H]-122.032859911
AllCCS[M+HCOO]-124.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-ChlorophenolOC1=CC=C(Cl)C=C12323.2Standard polar33892256
4-ChlorophenolOC1=CC=C(Cl)C=C11148.2Standard non polar33892256
4-ChlorophenolOC1=CC=C(Cl)C=C11208.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 4-Chlorophenol EI-B (Non-derivatized)splash10-004i-8900000000-f5b8d40439248259fba62017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Chlorophenol EI-B (Non-derivatized)splash10-004i-9800000000-3a8b74727039919cacc42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Chlorophenol EI-B (Non-derivatized)splash10-004i-5900000000-7c45de518d13780605c42017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Chlorophenol EI-B (Non-derivatized)splash10-004i-5900000000-4855b919f4b9bab8519f2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 4-Chlorophenol EI-B (Non-derivatized)splash10-004i-9800000000-32ffdbba762c4f0fc6092017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-4900000000-34735a026ba083fa0b7f2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Chlorophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-004i-9600000000-55d86628a011109663e22014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-0900000000-edd6b8e255429561226b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-0900000000-edd6b8e255429561226b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-0900000000-4f6d51ee33067bb474ab2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-0900000000-099706b387a703bff1632017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-1900000000-51fe6ac2fa9bed9bb10a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , negative-QTOFsplash10-004i-2900000000-a2fb225f178a8a1f43452017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-004i-9600000000-ec3022a622bccb6ec3fb2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-05r0-9400000000-1debf82a3dd9a5d2c1172017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-05r3-9200000000-a2b07eb09c8d6ed52d742017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-0690-9100000000-657bec677b116442fc422017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-014l-9000000000-ad1f7056f8d05e4051292017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol LC-ESI-QFT , positive-QTOFsplash10-0gbc-9000000000-c791cec8d419b63d8d592017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 60V, Positive-QTOFsplash10-0690-9100000000-657bec677b116442fc422021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 45V, Positive-QTOFsplash10-05r3-9200000000-a2b07eb09c8d6ed52d742021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 30V, Positive-QTOFsplash10-05r0-9400000000-1debf82a3dd9a5d2c1172021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 90V, Positive-QTOFsplash10-0gbc-9000000000-c791cec8d419b63d8d592021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 75V, Positive-QTOFsplash10-014l-9000000000-ad1f7056f8d05e4051292021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 30V, Negative-QTOFsplash10-004i-0900000000-edd6b8e255429561226b2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - 4-Chlorophenol 45V, Negative-QTOFsplash10-004i-0900000000-4f6d51ee33067bb474ab2021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 10V, Positive-QTOFsplash10-004i-0900000000-48f80a2ed99c319f28ee2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 20V, Positive-QTOFsplash10-004i-0900000000-a9a4905ea5907e3041292016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 40V, Positive-QTOFsplash10-002b-9400000000-bf69c6609bd6a3690b0f2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 10V, Negative-QTOFsplash10-004i-0900000000-f67531a18d328dd396022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 20V, Negative-QTOFsplash10-004i-0900000000-f67531a18d328dd396022016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Chlorophenol 40V, Negative-QTOFsplash10-004i-9800000000-244eb0ef00d140eea0ab2016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart 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 ID13875219
KEGG Compound IDC02124
BioCyc IDCPD-10870
BiGG IDNot Available
Wikipedia Link4-Chlorophenol
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID28078
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1201641
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 ]