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Showing metabocard for 2,3,4,5-Tetrachlorophenol (HMDB0245429)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:29:57 UTC
Update Date2021-09-26 22:53:53 UTC
HMDB IDHMDB0245429
Secondary Accession NumbersNone
Metabolite Identification
Common Name2,3,4,5-Tetrachlorophenol
Description2,3,4,5-Tetrachlorophenol, also known as 2,3,4,5-tecp, 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. 2,3,4,5-Tetrachlorophenol is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a significant number of articles have been published on 2,3,4,5-Tetrachlorophenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2,3,4,5-tetrachlorophenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2,3,4,5-Tetrachlorophenol 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 HMDB0245429 (2,3,4,5-Tetrachlorophenol)


  Mrv0541 02241204182D          

 11 11  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
    0.7145   -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
   -0.7145   -0.4125    0.0000 Cl  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 Cl  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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

HMDB0245429
     RDKit          3D
2,3,4,5-Tetrachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2604   -1.1532   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.5138   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.8635   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.4730    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    3.2233    0.0937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.6673    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.4448    0.1734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.7038    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.6827    0.0945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.2933   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -3.0509   -0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -0.7299   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.4556   -0.0557 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  3 13  1  0
M  END
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3D SDF for HMDB0245429 (2,3,4,5-Tetrachlorophenol)


  Mrv0541 02241204182D          

 11 11  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
    0.7145   -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
   -0.7145   -0.4125    0.0000 Cl  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 Cl  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  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245429

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=CC(Cl)=C(Cl)C(Cl)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H

> <INCHI_KEY>
RULKYXXCCZZKDZ-UHFFFAOYSA-N

> <FORMULA>
C6H2Cl4O

> <MOLECULAR_WEIGHT>
231.891

> <EXACT_MASS>
229.885975514

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.37435061823421

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,3,4,5-tetrachlorophenol

> <ALOGPS_LOGP>
4.41

> <JCHEM_LOGP>
4.085859199666666

> <ALOGPS_LOGS>
-3.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.331028109862445

> <JCHEM_PKA_STRONGEST_BASIC>
-7.693350461142566

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
47.258100000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2,3,4,5-tetrachlorophenol

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

HMDB0245429
     RDKit          3D
2,3,4,5-Tetrachlorophenol
 13 13  0  0  0  0  0  0  0  0999 V2000
   -2.2604   -1.1532   -0.1330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0426   -0.5138   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9532    0.8635   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2723    1.4730    0.0458 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4542    3.2233    0.0937 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3971    0.6673    0.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9752    1.4448    0.1734 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3488   -0.7038    0.0483 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7826   -1.6827    0.0945 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1005   -1.2933   -0.0241 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0616   -3.0509   -0.0712 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.1558   -0.7299   -0.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8570    1.4556   -0.0557 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  1  0
  4  6  2  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  3 13  1  0
M  END
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PDB for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

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       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 Cl   UNK     0       1.334  -2.310   0.000  0.00  0.00          Cl+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9 Cl   UNK     0      -1.334   2.310   0.000  0.00  0.00          Cl+0
HETATM   10  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   11 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    2   11                                                  
CONECT   11   10                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

COMPND    HMDB0245429
HETATM    1  O1  UNL     1      -2.260  -1.153  -0.133  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.043  -0.514  -0.061  1.00  0.00           C  
HETATM    3  C2  UNL     1      -0.953   0.863  -0.026  1.00  0.00           C  
HETATM    4  C3  UNL     1       0.272   1.473   0.046  1.00  0.00           C  
HETATM    5 CL1  UNL     1       0.454   3.223   0.094  1.00  0.00          CL  
HETATM    6  C4  UNL     1       1.397   0.667   0.081  1.00  0.00           C  
HETATM    7 CL2  UNL     1       2.975   1.445   0.173  1.00  0.00          CL  
HETATM    8  C5  UNL     1       1.349  -0.704   0.048  1.00  0.00           C  
HETATM    9 CL3  UNL     1       2.783  -1.683   0.095  1.00  0.00          CL  
HETATM   10  C6  UNL     1       0.101  -1.293  -0.024  1.00  0.00           C  
HETATM   11 CL4  UNL     1      -0.062  -3.051  -0.071  1.00  0.00          CL  
HETATM   12  H1  UNL     1      -3.156  -0.730  -0.166  1.00  0.00           H  
HETATM   13  H2  UNL     1      -1.857   1.456  -0.056  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   10
CONECT    3    4   13
CONECT    4    5    6    6
CONECT    6    7    8
CONECT    8    9   10   10
CONECT   10   11
END
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SMILES for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

OC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
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INCHI for HMDB0245429 (2,3,4,5-Tetrachlorophenol)

InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Hydroxy-2,3,4,5-tetrachlorobenzeneChEBI
2,3,4,5-TeCPChEBI
2,3,4,5-TetrachlorophenateHMDB
Chemical FormulaC6H2Cl4O
Average Molecular Weight231.891
Monoisotopic Molecular Weight229.885975514
IUPAC Name2,3,4,5-tetrachlorophenol
Traditional Name2,3,4,5-tetrachlorophenol
CAS Registry NumberNot Available
SMILES
OC1=CC(Cl)=C(Cl)C(Cl)=C1Cl
InChI Identifier
InChI=1S/C6H2Cl4O/c7-2-1-3(11)5(9)6(10)4(2)8/h1,11H
InChI KeyRULKYXXCCZZKDZ-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
  • 2-chlorophenol
  • 3-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 DescriptorsNot Available
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
logP4.41ALOGPS
logP4.09ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)6.33ChemAxon
pKa (Strongest Basic)-7.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity47.26 m³·mol⁻¹ChemAxon
Polarizability18.37 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]+136.42930932474
DeepCCS[M-H]-133.70930932474
DeepCCS[M-2H]-169.97930932474
DeepCCS[M+Na]+145.45130932474
AllCCS[M+H]+138.932859911
AllCCS[M+H-H2O]+135.132859911
AllCCS[M+NH4]+142.532859911
AllCCS[M+Na]+143.532859911
AllCCS[M-H]-120.832859911
AllCCS[M+Na-2H]-122.032859911
AllCCS[M+HCOO]-123.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202220.0982 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20220.73 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2545.0 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid780.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid301.6 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid605.3 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid436.6 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid841.1 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 Acid914.7 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)981.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1560.8 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid639.9 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1862.9 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid665.8 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid644.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate1124.7 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA525.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water460.6 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
2,3,4,5-TetrachlorophenolOC1=CC(Cl)=C(Cl)C(Cl)=C1Cl2759.1Standard polar33892256
2,3,4,5-TetrachlorophenolOC1=CC(Cl)=C(Cl)C(Cl)=C1Cl1508.4Standard non polar33892256
2,3,4,5-TetrachlorophenolOC1=CC(Cl)=C(Cl)C(Cl)=C1Cl1572.1Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5-Tetrachlorophenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-003r-1090000000-8c331f56bd7350213e142021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5-Tetrachlorophenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5-Tetrachlorophenol GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 2,3,4,5-Tetrachlorophenol GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-03Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 10V, Positive-QTOFsplash10-001i-0090000000-2b2e90a272193595d84a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 20V, Positive-QTOFsplash10-001i-0090000000-2b2e90a272193595d84a2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 40V, Positive-QTOFsplash10-001i-0090000000-7e4ef7faea42fdf947f42016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 10V, Negative-QTOFsplash10-004i-0090000000-a60abdd1a3c21cd713ff2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 20V, Negative-QTOFsplash10-004i-0090000000-bae18e70ded54ce1cb732016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 40V, Negative-QTOFsplash10-004i-0090000000-1b4b0f92db076642d3382016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 10V, Positive-QTOFsplash10-001i-0090000000-1a6c06d5976fc728165d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 20V, Positive-QTOFsplash10-001i-0090000000-1a6c06d5976fc728165d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 40V, Positive-QTOFsplash10-001i-0190000000-0275c8881ee52e53cd5f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 10V, Negative-QTOFsplash10-004i-0090000000-dba09e38f682b17a11532021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 20V, Negative-QTOFsplash10-004i-0190000000-95eea68de2fe05ac64832021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 2,3,4,5-Tetrachlorophenol 40V, Negative-QTOFsplash10-00pi-8590000000-052631685194549d87fc2021-10-12Wishart 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 ID19766
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound21013
PDB IDNot Available
ChEBI ID132357
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 ]