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Showing metabocard for para-Trifluoromethylphenol (HMDB0014023)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:00:52 UTC
Update Date2023-02-21 17:18:07 UTC
HMDB IDHMDB0014023
Secondary Accession Numbers
  • HMDB14023
Metabolite Identification
Common Namepara-Trifluoromethylphenol
Descriptionpara-Trifluoromethylphenol, also known as 4-hydroxybenzotrifluoride or a,a,a-trifluoro-p-cresol, belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups. para-Trifluoromethylphenol 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 small amount of articles have been published on para-Trifluoromethylphenol.
Structure
Data?1676999887
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0014023 (para-Trifluoromethylphenol)


  Mrv0541 02231217032D          

 11 11  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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0014023 (para-Trifluoromethylphenol)

HMDB0014023
     RDKit          3D
para-Trifluoromethylphenol
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.1888   -0.2100    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.1031    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    1.0581    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.1226    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.0567   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    0.1251   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.3804   -1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.2912    0.6592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.5401   -0.5409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -1.1210   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.1705   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.5537    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    1.9071    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.0280    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.9387   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.0689   -0.4851 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  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
 10 15  1  0
 11 16  1  0
M  END
Download

3D SDF for HMDB0014023 (para-Trifluoromethylphenol)


  Mrv0541 02231217032D          

 11 11  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
    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    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.0625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    2.0625    0.0000 F   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
  5  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014023

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H

> <INCHI_KEY>
BAYGVMXZJBFEMB-UHFFFAOYSA-N

> <FORMULA>
C7H5F3O

> <MOLECULAR_WEIGHT>
162.1092

> <EXACT_MASS>
162.029249397

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.232056147628185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(trifluoromethyl)phenol

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.5475289759999997

> <ALOGPS_LOGS>
-1.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.387030731676834

> <JCHEM_PKA_STRONGEST_BASIC>
-5.962199777609453

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
34.0126

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.06e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
α,α,α-trifluoro-P-cresol

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0014023 (para-Trifluoromethylphenol)

HMDB0014023
     RDKit          3D
para-Trifluoromethylphenol
 16 16  0  0  0  0  0  0  0  0999 V2000
    3.1888   -0.2100    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.1031    0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1337    1.0581    0.5319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2391    1.1226    0.3167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9621    0.0567   -0.1911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4094    0.1251   -0.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8152   -0.3804   -1.6470 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2251   -0.2912    0.6592 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6827    1.5401   -0.5409 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2373   -1.1210   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0968   -1.1705   -0.2630 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5792   -0.5537    1.3193 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6972    1.9071    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7936    2.0280    0.4670 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8446   -1.9387   -0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6823   -2.0689   -0.4851 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  1  0
  6  8  1  0
  6  9  1  0
  5 10  1  0
 10 11  2  0
 11  2  1  0
  1 12  1  0
  3 13  1  0
  4 14  1  0
 10 15  1  0
 11 16  1  0
M  END
Download

PDB for HMDB0014023 (para-Trifluoromethylphenol)

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       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  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       1.334   5.390   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       2.874   3.850   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0      -0.206   3.850   0.000  0.00  0.00           F+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6    2                                                       
CONECT    8    5    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0014023 (para-Trifluoromethylphenol)

COMPND    HMDB0014023
HETATM    1  O1  UNL     1       3.189  -0.210   0.438  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.831  -0.103   0.240  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.134   1.058   0.532  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.239   1.123   0.317  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.962   0.057  -0.191  1.00  0.00           C  
HETATM    6  C5  UNL     1      -2.409   0.125  -0.389  1.00  0.00           C  
HETATM    7  F1  UNL     1      -2.815  -0.380  -1.647  1.00  0.00           F  
HETATM    8  F2  UNL     1      -3.225  -0.291   0.659  1.00  0.00           F  
HETATM    9  F3  UNL     1      -2.683   1.540  -0.541  1.00  0.00           F  
HETATM   10  C6  UNL     1      -0.237  -1.121  -0.477  1.00  0.00           C  
HETATM   11  C7  UNL     1       1.097  -1.171  -0.263  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.579  -0.554   1.319  1.00  0.00           H  
HETATM   13  H2  UNL     1       1.697   1.907   0.915  1.00  0.00           H  
HETATM   14  H3  UNL     1      -0.794   2.028   0.467  1.00  0.00           H  
HETATM   15  H4  UNL     1      -0.845  -1.939  -0.894  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.682  -2.069  -0.485  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3    3   11
CONECT    3    4   13
CONECT    4    5    5   14
CONECT    5    6   10
CONECT    6    7    8    9
CONECT   10   11   11   15
CONECT   11   16
END
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SMILES for HMDB0014023 (para-Trifluoromethylphenol)

OC1=CC=C(C=C1)C(F)(F)F
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INCHI for HMDB0014023 (para-Trifluoromethylphenol)

InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
4-HydroxybenzotrifluorideChEBI
4-TrifluoromethylphenolChEBI
ALPHA,ALPHA,ALPHA-TRIFLUORO-p-cresolChEBI
a,a,a-TRIFLUORO-p-cresolGenerator
Α,α,α-trifluoro-p-cresolGenerator
TFMP CPDHMDB
Chemical FormulaC7H5F3O
Average Molecular Weight162.1092
Monoisotopic Molecular Weight162.029249397
IUPAC Name4-(trifluoromethyl)phenol
Traditional Nameα,α,α-trifluoro-P-cresol
CAS Registry NumberNot Available
SMILES
OC1=CC=C(C=C1)C(F)(F)F
InChI Identifier
InChI=1S/C7H5F3O/c8-7(9,10)5-1-3-6(11)4-2-5/h1-4,11H
InChI KeyBAYGVMXZJBFEMB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassTrifluoromethylbenzenes
Direct ParentTrifluoromethylbenzenes
Alternative Parents
Substituents
  • Trifluoromethylbenzene
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
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
Water Solubility5.06 g/LALOGPS
logP2.65ALOGPS
logP2.55ChemAxon
logS-1.5ALOGPS
pKa (Strongest Acidic)9.39ChemAxon
pKa (Strongest Basic)-6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area20.23 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.01 m³·mol⁻¹ChemAxon
Polarizability12.23 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]+135.49930932474
DeepCCS[M-H]-133.16230932474
DeepCCS[M-2H]-168.94930932474
DeepCCS[M+Na]+143.39730932474
AllCCS[M+H]+132.132859911
AllCCS[M+H-H2O]+127.632859911
AllCCS[M+NH4]+136.432859911
AllCCS[M+Na]+137.632859911
AllCCS[M-H]-123.332859911
AllCCS[M+Na-2H]-124.432859911
AllCCS[M+HCOO]-125.732859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
para-TrifluoromethylphenolOC1=CC=C(C=C1)C(F)(F)F1807.8Standard polar33892256
para-TrifluoromethylphenolOC1=CC=C(C=C1)C(F)(F)F1006.2Standard non polar33892256
para-TrifluoromethylphenolOC1=CC=C(C=C1)C(F)(F)F1103.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
para-Trifluoromethylphenol,1TMS,isomer #1C[Si](C)(C)OC1=CC=C(C(F)(F)F)C=C11048.1Semi standard non polar33892256
para-Trifluoromethylphenol,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1=CC=C(C(F)(F)F)C=C11272.5Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - para-Trifluoromethylphenol EI-B (Non-derivatized)splash10-03di-3900000000-339a9867b26e7746d6182017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - para-Trifluoromethylphenol EI-B (Non-derivatized)splash10-03di-3900000000-339a9867b26e7746d6182018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - para-Trifluoromethylphenol GC-MS (Non-derivatized) - 70eV, Positivesplash10-03dl-1900000000-feaea541b75360aeb47e2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - para-Trifluoromethylphenol GC-MS (1 TMS) - 70eV, Positivesplash10-00yi-8970000000-c5b693969622b32d6c062017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - para-Trifluoromethylphenol GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-QTOF , negative-QTOFsplash10-03di-0900000000-7cfe3e4d071b8df012cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-QTOF , negative-QTOFsplash10-03di-0900000000-d3e7706036b9963ac1622017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-QTOF , negative-QTOFsplash10-00di-0900000000-a536d91f645e53f23afa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-35560d0bccacf0ffd8392017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-f580eb5c01ab9ddb2bb12017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-b4d77ce106c256eb8df42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-69c3b8e6eb2a307a1db82017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-7151172fbe144e9736972017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03k9-0900000000-14fe650cfca3e3d760a52017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-00di-2900000000-04df9943cb2057eddafa2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-2929e9d9d1060925020d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-2929e9d9d1060925020d2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-52ffec6a046f298ea5072017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03di-0900000000-3c4094b0808488e5276f2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-03k9-0900000000-efb307ad1e7e2eff56cc2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol LC-ESI-ITFT , negative-QTOFsplash10-00di-1900000000-f052abaa52b1920f05c42017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol 30V, Negative-QTOFsplash10-03di-0900000000-2929e9d9d1060925020d2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol 90V, Negative-QTOFsplash10-00di-2900000000-04df9943cb2057eddafa2021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - para-Trifluoromethylphenol 60V, Negative-QTOFsplash10-03di-0900000000-7151172fbe144e9736972021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 10V, Positive-QTOFsplash10-03di-0900000000-e97a690b88480fca5b9b2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 20V, Positive-QTOFsplash10-03di-0900000000-05bb29c9895e6086cd262016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 40V, Positive-QTOFsplash10-01ox-0900000000-b7b791c0af27c0f05de32016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 10V, Negative-QTOFsplash10-03di-0900000000-5ea9afe5ebe96c50bb6f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 20V, Negative-QTOFsplash10-03di-0900000000-6c8bd8d5859e2cd395dc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - para-Trifluoromethylphenol 40V, Negative-QTOFsplash10-0006-0900000000-0cd41b1c43d647a958d42016-08-03Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Extracellular
Biospecimen Locations
  • Blood
  • Urine
Tissue Locations
  • Kidney
  • Liver
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB03610
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID61191
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound67874
PDB IDFCR
ChEBI ID42578
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 ReferencesNot Available