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Showing metabocard for Pentafluorobenzoic acid (HMDB0256260)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 16:36:24 UTC
Update Date2021-09-26 23:11:47 UTC
HMDB IDHMDB0256260
Secondary Accession NumbersNone
Metabolite Identification
Common NamePentafluorobenzoic acid
DescriptionPentafluorobenzoic acid, also known as perfluorobenzoate, belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring. Based on a literature review a significant number of articles have been published on Pentafluorobenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Pentafluorobenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Pentafluorobenzoic acid 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 HMDB0256260 (Pentafluorobenzoic acid)


  Mrv1652309112118362D          

 14 14  0  0  0  0            999 V2000
    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   -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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
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3D MOL for HMDB0256260 (Pentafluorobenzoic acid)

HMDB0256260
     RDKit          3D
Pentafluorobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4224   -1.1495    1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.5791    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.2158   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.2764    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.1416   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3591   -0.8595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.8324   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.7455   -1.3786 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    0.3748   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.7079   -0.5489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.2567    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    2.4434    0.7639 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    0.9262    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.8237    1.2936 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    0.7667   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  4  1  0
  3 15  1  0
M  END
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3D SDF for HMDB0256260 (Pentafluorobenzoic acid)


  Mrv1652309112118362D          

 14 14  0  0  0  0            999 V2000
    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   -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 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 F   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
    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  5  8  1  0  0  0  0
  4  9  1  0  0  0  0
  3 10  1  0  0  0  0
  2 11  1  0  0  0  0
  1 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0256260

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)

> <INCHI_KEY>
YZERDTREOUSUHF-UHFFFAOYSA-N

> <FORMULA>
C7HF5O2

> <MOLECULAR_WEIGHT>
212.075

> <EXACT_MASS>
211.989670087

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
12.492598410143488

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
pentafluorobenzoic acid

> <ALOGPS_LOGP>
3.08

> <JCHEM_LOGP>
2.3443384056666665

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.053601863442116

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
34.3962

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.84e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentafluorobenzoic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0256260 (Pentafluorobenzoic acid)

HMDB0256260
     RDKit          3D
Pentafluorobenzoic acid
 15 15  0  0  0  0  0  0  0  0999 V2000
    2.4224   -1.1495    1.5575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0194   -0.5791    0.5192 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9957   -0.2158   -0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6379   -0.2764    0.2292 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1904   -1.1416   -0.4367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2878   -2.3591   -0.8595 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5090   -0.8324   -0.7041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2926   -1.7455   -1.3786 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0250    0.3748   -0.2980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3273    0.7079   -0.5489 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2190    1.2567    0.3688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7390    2.4434    0.7639 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1176    0.9262    0.6317 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8844    1.8237    1.2936 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9371    0.7667   -0.7204 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 13  4  1  0
  3 15  1  0
M  END
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PDB for HMDB0256260 (Pentafluorobenzoic acid)

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334   2.310   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       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  F   UNK     0      -1.334   2.310   0.000  0.00  0.00           F+0
HETATM    8  F   UNK     0      -1.334  -0.770   0.000  0.00  0.00           F+0
HETATM    9  F   UNK     0       1.334  -2.310   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       4.001  -0.770   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       4.001   2.310   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O+0
CONECT    1    2    6   12                                                  
CONECT    2    1    3   11                                                  
CONECT    3    2    4   10                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    1    7                                                  
CONECT    7    6                                                            
CONECT    8    5                                                            
CONECT    9    4                                                            
CONECT   10    3                                                            
CONECT   11    2                                                            
CONECT   12    1   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END
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3D PDB for HMDB0256260 (Pentafluorobenzoic acid)

COMPND    HMDB0256260
HETATM    1  O1  UNL     1       2.422  -1.149   1.557  1.00  0.00           O  
HETATM    2  C1  UNL     1       2.019  -0.579   0.519  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.996  -0.216  -0.418  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.638  -0.276   0.229  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.190  -1.142  -0.437  1.00  0.00           C  
HETATM    6  F1  UNL     1       0.288  -2.359  -0.859  1.00  0.00           F  
HETATM    7  C4  UNL     1      -1.509  -0.832  -0.704  1.00  0.00           C  
HETATM    8  F2  UNL     1      -2.293  -1.746  -1.379  1.00  0.00           F  
HETATM    9  C5  UNL     1      -2.025   0.375  -0.298  1.00  0.00           C  
HETATM   10  F3  UNL     1      -3.327   0.708  -0.549  1.00  0.00           F  
HETATM   11  C6  UNL     1      -1.219   1.257   0.369  1.00  0.00           C  
HETATM   12  F4  UNL     1      -1.739   2.443   0.764  1.00  0.00           F  
HETATM   13  C7  UNL     1       0.118   0.926   0.632  1.00  0.00           C  
HETATM   14  F5  UNL     1       0.884   1.824   1.294  1.00  0.00           F  
HETATM   15  H1  UNL     1       2.937   0.767  -0.720  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   15
CONECT    4    5    5   13
CONECT    5    6    7
CONECT    7    8    9    9
CONECT    9   10   11
CONECT   11   12   13   13
CONECT   13   14
END
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SMILES for HMDB0256260 (Pentafluorobenzoic acid)

OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F
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INCHI for HMDB0256260 (Pentafluorobenzoic acid)

InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2,3,4,5,6-Pentafluorobenzoic acidChEBI
Perfluorobenzoic acidChEBI
2,3,4,5,6-PentafluorobenzoateGenerator
PerfluorobenzoateGenerator
PentafluorobenzoateGenerator
Pentafluorobenzoic acid, sodium saltHMDB
Chemical FormulaC7HF5O2
Average Molecular Weight212.075
Monoisotopic Molecular Weight211.989670087
IUPAC Namepentafluorobenzoic acid
Traditional Namepentafluorobenzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(F)C(F)=C(F)C(F)=C1F
InChI Identifier
InChI=1S/C7HF5O2/c8-2-1(7(13)14)3(9)5(11)6(12)4(2)10/h(H,13,14)
InChI KeyYZERDTREOUSUHF-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentHalobenzoic acids
Alternative Parents
Substituents
  • Halobenzoic acid
  • 4-halobenzoic acid
  • 3-halobenzoic acid
  • 2-halobenzoic acid
  • 4-halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • 2-halobenzoic acid or derivatives
  • Benzoic acid
  • 1-carboxy-2-haloaromatic compound
  • Benzoyl
  • Fluorobenzene
  • Halobenzene
  • Aryl fluoride
  • Aryl halide
  • Vinylogous halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic oxygen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organofluoride
  • Organohalogen compound
  • Organic oxide
  • 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
logP3.08ALOGPS
logP2.34ChemAxon
logS-3.1ALOGPS
pKa (Strongest Acidic)2.05ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity34.4 m³·mol⁻¹ChemAxon
Polarizability12.49 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]+143.14430932474
DeepCCS[M-H]-140.74830932474
DeepCCS[M-2H]-174.53330932474
DeepCCS[M+Na]+149.11130932474
AllCCS[M+H]+140.432859911
AllCCS[M+H-H2O]+136.332859911
AllCCS[M+NH4]+144.332859911
AllCCS[M+Na]+145.432859911
AllCCS[M-H]-127.032859911
AllCCS[M+Na-2H]-127.132859911
AllCCS[M+HCOO]-127.332859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202214.8295 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.86 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid2012.7 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid547.5 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid190.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid392.4 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid321.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid689.0 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 Acid897.9 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)538.1 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid1173.7 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid433.7 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid1583.0 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid414.6 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid512.4 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate833.3 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA426.5 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water259.8 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Pentafluorobenzoic acidOC(=O)C1=C(F)C(F)=C(F)C(F)=C1F1539.5Standard polar33892256
Pentafluorobenzoic acidOC(=O)C1=C(F)C(F)=C(F)C(F)=C1F1140.0Standard non polar33892256
Pentafluorobenzoic acidOC(=O)C1=C(F)C(F)=C(F)C(F)=C1F1166.7Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-03di-0980000000-9767ce9e029ca8745c0e2021-09-24Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoic acid GC-MS (TMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Pentafluorobenzoic acid GC-MS (TBDMS_1_1) - 70eV, PositiveNot Available2021-11-05Wishart 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 ID11277
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPentafluorobenzoic acid
METLIN IDNot Available
PubChem Compound11770
PDB IDNot Available
ChEBI ID46796
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 ]