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Showing metabocard for 3,4-Dichlorophenol (HMDB0246027)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:04:13 UTC
Update Date2021-09-26 22:54:51 UTC
HMDB IDHMDB0246027
Secondary Accession NumbersNone
Metabolite Identification
Common Name3,4-Dichlorophenol
Description3,4-Dichlorophenol belongs to the class of organic compounds known as dichlorobenzenes. Dichlorobenzenes are compounds containing a benzene with exactly two chlorine atoms attached to it. Based on a literature review very few articles have been published on 3,4-Dichlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3,4-dichlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3,4-Dichlorophenol 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 HMDB0246027 (3,4-Dichlorophenol)


  Mrv0541 09071422372D          

  9  9  0  0  0  0            999 V2000
    1.4289   -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   -0.0000    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 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    2.0625    0.0000 Cl  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
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3D MOL for HMDB0246027 (3,4-Dichlorophenol)

HMDB0246027
     RDKit          3D
3,4-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5071   -0.5997    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.2481    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.0737    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.4143   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4357   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.8572   -0.2123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.8874    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -2.1176    0.0180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -1.2106    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7807   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.8571    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    2.4504   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -2.2442    0.2310 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  9 13  1  0
M  END
Download

3D SDF for HMDB0246027 (3,4-Dichlorophenol)


  Mrv0541 09071422372D          

  9  9  0  0  0  0            999 V2000
    1.4289   -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   -0.0000    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 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    2.0625    0.0000 Cl  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
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  4  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  6  5  2  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246027

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H

> <INCHI_KEY>
WDNBURPWRNALGP-UHFFFAOYSA-N

> <FORMULA>
C6H4Cl2O

> <MOLECULAR_WEIGHT>
163.001

> <EXACT_MASS>
161.963920164

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
13

> <JCHEM_AVERAGE_POLARIZABILITY>
14.12034245643964

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4-dichlorophenol

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
2.8777698469999997

> <ALOGPS_LOGS>
-1.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.3555094971919

> <JCHEM_PKA_STRONGEST_BASIC>
-6.595648575797424

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
37.6485

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,4-dichlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0246027 (3,4-Dichlorophenol)

HMDB0246027
     RDKit          3D
3,4-Dichlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.5071   -0.5997    0.2805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1848   -0.2481    0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7651    1.0737    0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5672    1.4143   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4357   -0.0673 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2338    0.8572   -0.2123 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.8874    0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3836   -2.1176    0.0180 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.1993   -1.2106    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0639   -0.7807   -0.5453 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5259    1.8571    0.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8882    2.4504   -0.1357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4996   -2.2442    0.2310 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  1  0
  7  9  2  0
  9  2  1  0
  1 10  1  0
  3 11  1  0
  4 12  1  0
  9 13  1  0
M  END
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PDB for HMDB0246027 (3,4-Dichlorophenol)

HEADER    PROTEIN                                 07-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-14         0                                  
HETATM    1  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667   1.540   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       1.334  -0.770   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  C   UNK     0       0.000   1.540   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 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM    9  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    4                                                       
CONECT    2    1    5                                                       
CONECT    3    4    6                                                       
CONECT    4    1    3    9                                                  
CONECT    5    2    6    7                                                  
CONECT    6    3    5    8                                                  
CONECT    7    5                                                            
CONECT    8    6                                                            
CONECT    9    4                                                            
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0246027 (3,4-Dichlorophenol)

COMPND    HMDB0246027
HETATM    1  O1  UNL     1      -2.507  -0.600   0.281  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.185  -0.248   0.166  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.765   1.074   0.061  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.567   1.414  -0.054  1.00  0.00           C  
HETATM    5  C4  UNL     1       1.540   0.436  -0.067  1.00  0.00           C  
HETATM    6 CL1  UNL     1       3.234   0.857  -0.212  1.00  0.00          CL  
HETATM    7  C5  UNL     1       1.133  -0.887   0.037  1.00  0.00           C  
HETATM    8 CL2  UNL     1       2.384  -2.118   0.018  1.00  0.00          CL  
HETATM    9  C6  UNL     1      -0.199  -1.211   0.151  1.00  0.00           C  
HETATM   10  H1  UNL     1      -3.064  -0.781  -0.545  1.00  0.00           H  
HETATM   11  H2  UNL     1      -1.526   1.857   0.070  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.888   2.450  -0.136  1.00  0.00           H  
HETATM   13  H4  UNL     1      -0.500  -2.244   0.231  1.00  0.00           H  
CONECT    1    2   10
CONECT    2    3    3    9
CONECT    3    4   11
CONECT    4    5    5   12
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   13
END
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SMILES for HMDB0246027 (3,4-Dichlorophenol)

OC1=CC(Cl)=C(Cl)C=C1
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INCHI for HMDB0246027 (3,4-Dichlorophenol)

InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
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View in JSmolView NMR AssignmentsView Stereo Labels
SynonymsNot Available
Chemical FormulaC6H4Cl2O
Average Molecular Weight163.001
Monoisotopic Molecular Weight161.963920164
IUPAC Name3,4-dichlorophenol
Traditional Name3,4-dichlorophenol
CAS Registry NumberNot Available
SMILES
OC1=CC(Cl)=C(Cl)C=C1
InChI Identifier
InChI=1S/C6H4Cl2O/c7-5-2-1-4(9)3-6(5)8/h1-3,9H
InChI KeyWDNBURPWRNALGP-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
  • 4-chlorophenol
  • 3-chlorophenol
  • 3-halophenol
  • 4-halophenol
  • 1,2-dichlorobenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • 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 location
Process
Naturally occurring process
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
logP3.12ALOGPS
logP2.88ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)8.36ChemAxon
pKa (Strongest Basic)-6.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity37.65 m³·mol⁻¹ChemAxon
Polarizability14.12 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]+129.59130932474
DeepCCS[M-H]-125.85430932474
DeepCCS[M-2H]-163.24630932474
DeepCCS[M+Na]+138.78530932474
AllCCS[M+H]+129.932859911
AllCCS[M+H-H2O]+125.332859911
AllCCS[M+NH4]+134.232859911
AllCCS[M+Na]+135.432859911
AllCCS[M-H]-121.532859911
AllCCS[M+Na-2H]-123.532859911
AllCCS[M+HCOO]-125.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3,4-DichlorophenolOC1=CC(Cl)=C(Cl)C=C12675.4Standard polar33892256
3,4-DichlorophenolOC1=CC(Cl)=C(Cl)C=C11342.5Standard non polar33892256
3,4-DichlorophenolOC1=CC(Cl)=C(Cl)C=C11438.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-2900000000-ffd2826a35178fa4c52b2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichlorophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3,4-Dichlorophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
MSMass Spectrum (Electron Ionization)splash10-03di-7900000000-976221de09c4e24805942014-09-20Not AvailableView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 10V, Positive-QTOFsplash10-03di-0900000000-96c17a5840debcc2dfb52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 20V, Positive-QTOFsplash10-03di-0900000000-96c17a5840debcc2dfb52016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 40V, Positive-QTOFsplash10-03di-0900000000-399595df4a8dfe9a30d22016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 10V, Negative-QTOFsplash10-03di-0900000000-546946395b724702bf572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 20V, Negative-QTOFsplash10-03di-0900000000-546946395b724702bf572016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 40V, Negative-QTOFsplash10-03di-2900000000-a030eb5428a5e91b02362016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 10V, Positive-QTOFsplash10-03di-0900000000-af0cce6f474d61a226eb2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 20V, Positive-QTOFsplash10-03di-1900000000-3e68bb561be11780ee9f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 40V, Positive-QTOFsplash10-001j-6900000000-f8f9b921f63eea9c9a082021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 10V, Negative-QTOFsplash10-03di-0900000000-a60be7ecf78d14d05b402021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 20V, Negative-QTOFsplash10-03di-0900000000-fb7ac60e9bbf4c7ae0df2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3,4-Dichlorophenol 40V, Negative-QTOFsplash10-001i-9500000000-300dce5faca678eb49532021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 NMR13C NMR Spectrum (1D, 300 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 NMR1H NMR Spectrum (1D, 400 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, 500 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 NMR13C NMR Spectrum (1D, 600 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 NMR1H NMR Spectrum (1D, 700 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, 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 NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H 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 ID6988
KEGG Compound IDC14462
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound7258
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1384891
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 ]