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Showing metabocard for 2-Chlorophenol (HMDB0245077)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:11:03 UTC
Update Date2021-09-26 22:53:18 UTC
HMDB IDHMDB0245077
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Chlorophenol
Description2-Chlorophenol belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring. Based on a literature review a significant number of articles have been published on 2-Chlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-chlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-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 HMDB0245077 (2-Chlorophenol)


  Mrv0541 02231216422D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
    0.0000    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  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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
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3D MOL for HMDB0245077 (2-Chlorophenol)

HMDB0245077
     RDKit          3D
2-Chlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0828   -1.3683   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.6503   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.2692   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -0.5703   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.7778    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.3818    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.6954    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.4967    0.4020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.8772   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.3360   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.0846   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    1.3510    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.4533    0.5308 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  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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3D SDF for HMDB0245077 (2-Chlorophenol)


  Mrv0541 02231216422D          

  8  8  0  0  0  0            999 V2000
    2.1434    1.2375    0.0000 O   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
    0.0000    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  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  2  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245077

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC=CC=C1Cl

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

> <INCHI_KEY>
ISPYQTSUDJAMAB-UHFFFAOYSA-N

> <FORMULA>
C6H5ClO

> <MOLECULAR_WEIGHT>
128.556

> <EXACT_MASS>
128.002892489

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
11.926234913461851

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chlorophenol

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.2737251706666664

> <ALOGPS_LOGS>
-0.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.967587621167141

> <JCHEM_PKA_STRONGEST_BASIC>
-6.726155654146216

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
32.8437

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.48e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-chlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245077 (2-Chlorophenol)

HMDB0245077
     RDKit          3D
2-Chlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
    2.0828   -1.3683   -0.2391 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8846   -0.6503   -0.1168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3354   -1.2692   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5264   -0.5703   -0.1711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5335    0.7778    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3049    1.3818    0.2952 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8850    0.6954    0.1795 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4254    1.4967    0.4020 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.9577   -0.8772   -0.1048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3088   -2.3360   -0.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4617   -1.0846   -0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4492    1.3510    0.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3155    2.4533    0.5308 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  8  1  0
  7  2  1  0
  1  9  1  0
  3 10  1  0
  4 11  1  0
  5 12  1  0
  6 13  1  0
M  END
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PDB for HMDB0245077 (2-Chlorophenol)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
MASTER        0    0    0    0    0    0    0    0    8    0   16    0
END
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3D PDB for HMDB0245077 (2-Chlorophenol)

COMPND    HMDB0245077
HETATM    1  O1  UNL     1       2.083  -1.368  -0.239  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.885  -0.650  -0.117  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.335  -1.269  -0.289  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.526  -0.570  -0.171  1.00  0.00           C  
HETATM    5  C4  UNL     1      -1.534   0.778   0.125  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.305   1.382   0.295  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.885   0.695   0.180  1.00  0.00           C  
HETATM    8 CL1  UNL     1       2.425   1.497   0.402  1.00  0.00          CL  
HETATM    9  H1  UNL     1       2.958  -0.877  -0.105  1.00  0.00           H  
HETATM   10  H2  UNL     1      -0.309  -2.336  -0.524  1.00  0.00           H  
HETATM   11  H3  UNL     1      -2.462  -1.085  -0.312  1.00  0.00           H  
HETATM   12  H4  UNL     1      -2.449   1.351   0.224  1.00  0.00           H  
HETATM   13  H5  UNL     1      -0.316   2.453   0.531  1.00  0.00           H  
CONECT    1    2    9
CONECT    2    3    3    7
CONECT    3    4   10
CONECT    4    5    5   11
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8
END
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SMILES for HMDB0245077 (2-Chlorophenol)

OC1=CC=CC=C1Cl
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INCHI for HMDB0245077 (2-Chlorophenol)

InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
2-Chloro-1-hydroxybenzeneChEBI
O-ChlorophenolChEBI
O-MonochlorophenolHMDB
Ortho-chlorophenolHMDB
Ortho-monochlorophenolHMDB
2-MonochlorophenolHMDB
Chemical FormulaC6H5ClO
Average Molecular Weight128.556
Monoisotopic Molecular Weight128.002892489
IUPAC Name2-chlorophenol
Traditional Name2-chlorophenol
CAS Registry NumberNot Available
SMILES
OC1=CC=CC=C1Cl
InChI Identifier
InChI=1S/C6H5ClO/c7-5-3-1-2-4-6(5)8/h1-4,8H
InChI KeyISPYQTSUDJAMAB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-chlorophenols. These are chlorophenols carrying a iodine at the C2 position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenols
Sub ClassHalophenols
Direct ParentO-chlorophenols
Alternative Parents
Substituents
  • 2-chlorophenol
  • 1-hydroxy-4-unsubstituted benzenoid
  • 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
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
logP2.4ALOGPS
logP2.27ChemAxon
logS-0.94ALOGPS
pKa (Strongest Acidic)7.97ChemAxon
pKa (Strongest Basic)-6.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity32.84 m³·mol⁻¹ChemAxon
Polarizability11.93 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]+123.12530932474
DeepCCS[M-H]-121.10230932474
DeepCCS[M-2H]-156.89930932474
DeepCCS[M+Na]+131.56930932474
AllCCS[M+H]+124.632859911
AllCCS[M+H-H2O]+119.732859911
AllCCS[M+NH4]+129.132859911
AllCCS[M+Na]+130.432859911
AllCCS[M-H]-118.132859911
AllCCS[M+Na-2H]-120.632859911
AllCCS[M+HCOO]-123.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202213.1952 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20222.72 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1609.6 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid507.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid206.1 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid358.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid331.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid549.6 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 Acid546.6 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)397.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1080.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid424.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1107.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid399.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid395.7 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate623.5 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA371.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water167.9 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2-ChlorophenolOC1=CC=CC=C1Cl1836.8Standard polar33892256
2-ChlorophenolOC1=CC=CC=C1Cl1017.7Standard non polar33892256
2-ChlorophenolOC1=CC=CC=C1Cl1001.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - 2-Chlorophenol EI-B (Non-derivatized)splash10-01t9-9600000000-1d4acee3d22a14a5db152017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Chlorophenol EI-B (Non-derivatized)splash10-01t9-9600000000-edc951b535cd8797ecb02017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - 2-Chlorophenol EI-B (Non-derivatized)splash10-01t9-9600000000-36ba32f2c81fdba5c49c2017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-004i-8900000000-4d021a73f0445209c69a2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chlorophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2-Chlorophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-01t9-9500000000-f4ad7c462f1461f5237d2014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 10V, Positive-QTOFsplash10-004i-0900000000-d73dd58c0ba338baf3622016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 20V, Positive-QTOFsplash10-004i-1900000000-155e842681907a77ab612016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 40V, Positive-QTOFsplash10-0f6y-9100000000-16457b8457f8eeeb62132016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 10V, Negative-QTOFsplash10-004i-0900000000-b09665ff92b1bb84bbf72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 20V, Negative-QTOFsplash10-004i-1900000000-4dadf1d813dabfadde622016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 40V, Negative-QTOFsplash10-0006-9100000000-b5f3263b999878602a262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 10V, Positive-QTOFsplash10-004i-0900000000-ce881fa759c28045afdf2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 20V, Positive-QTOFsplash10-0fb9-4900000000-ab953f2d3060c28bf2c52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 40V, Positive-QTOFsplash10-0fy5-9000000000-287cc9cda1f5bf54bc872021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 10V, Negative-QTOFsplash10-004i-0900000000-340c4b0460e614dc8bd22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 20V, Negative-QTOFsplash10-004i-2900000000-a8d1a205a01921994a8d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2-Chlorophenol 40V, Negative-QTOFsplash10-00l6-9000000000-bfc9a49bc6ac36e34f892021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-12Wishart 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 IDDB03110
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13837686
KEGG Compound IDC14219
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia Link2-Chlorophenol
METLIN IDNot Available
PubChem Compound7245
PDB IDNot Available
ChEBI ID47083
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1174581
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 ]