Hmdb loader

Showing metabocard for 2-Hydroxy-5-(trifluoromethoxy)benzoic Acid (HMDB0245146)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Show more...Show more...Show more...
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:14:48 UTC
Update Date2021-09-26 22:53:26 UTC
HMDB IDHMDB0245146
Secondary Accession NumbersNone
Metabolite Identification
Common Name2-Hydroxy-5-(trifluoromethoxy)benzoic Acid
Description2-Hydroxy-5-(trifluoromethoxy)benzoic Acid, also known as 5-trifluoromethoxysalicylic acid, belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids. Based on a literature review very few articles have been published on 2-Hydroxy-5-(trifluoromethoxy)benzoic Acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-hydroxy-5-(trifluoromethoxy)benzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Hydroxy-5-(trifluoromethoxy)benzoic 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
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

  Mrv1652309112100152D          

 15 15  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
  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
  7  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
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
Download

3D MOL for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

HMDB0245146
     RDKit          3D
2-Hydroxy-5-(trifluoromethoxy)benzoic Acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.4479    1.0710   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    1.4431   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    2.7917   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.4350   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7835    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.1755    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.1657    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.2825   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -0.9143   -0.9090 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.2982   -1.1107 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.5684    0.4084 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.5059    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.8519    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.8972   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.2368   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.2794    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.8385    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -2.2969    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.9024    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.1761   -0.4304 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
  3 16  1  0
  5 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
M  END
Download

3D SDF for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

  Mrv1652309112100152D          

 15 15  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.8875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.1895    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    1.7605    0.0000 F   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   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
  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
  7  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
  4 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  3 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245146

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)

> <INCHI_KEY>
HNYMLXYADOZCNY-UHFFFAOYSA-N

> <FORMULA>
C8H5F3O4

> <MOLECULAR_WEIGHT>
222.119

> <EXACT_MASS>
222.01399313

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_POLARIZABILITY>
16.14215762319658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-hydroxy-5-(trifluoromethoxy)benzoic acid

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.408374988666666

> <ALOGPS_LOGS>
-2.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.631346145527747

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4942534031483974

> <JCHEM_PKA_STRONGEST_BASIC>
-5.266873079823316

> <JCHEM_POLAR_SURFACE_AREA>
66.76

> <JCHEM_REFRACTIVITY>
38.3654

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.18e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-hydroxy-5-(trifluoromethoxy)benzoic acid

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

HMDB0245146
     RDKit          3D
2-Hydroxy-5-(trifluoromethoxy)benzoic Acid
 20 20  0  0  0  0  0  0  0  0999 V2000
   -3.4479    1.0710   -0.6760 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2779    1.4431   -0.4223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0152    2.7917   -0.4458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2769    0.4350   -0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0478    0.7835    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9923   -0.1755    0.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3018    0.1657    0.7447 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3038    0.2825   -0.2455 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4676   -0.9143   -0.9090 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9696    1.2982   -1.1107 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.4891    0.5684    0.4084 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6402   -1.5059    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6682   -1.8519    0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6216   -0.8972   -0.1178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9366   -1.2368   -0.4080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3959    3.2794    0.1808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2837    1.8385    0.1599 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3486   -2.2969    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9214   -2.9024    0.1757 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2829   -2.1761   -0.4304 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
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
  8 11  1  0
  6 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14  4  1  0
  3 16  1  0
  5 17  1  0
 12 18  1  0
 13 19  1  0
 15 20  1  0
M  END
Download

PDB for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic 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       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  F   UNK     0       4.001   5.390   0.000  0.00  0.00           F+0
HETATM   10  F   UNK     0       1.897   5.954   0.000  0.00  0.00           F+0
HETATM   11  F   UNK     0       3.437   3.286   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   15                                                  
CONECT    4    3    5   12                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10   11                                             
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    8                                                            
CONECT   12    4   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    3                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END
Download

3D PDB for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

COMPND    HMDB0245146
HETATM    1  O1  UNL     1      -3.448   1.071  -0.676  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.278   1.443  -0.422  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.015   2.792  -0.446  1.00  0.00           O  
HETATM    4  C2  UNL     1      -1.277   0.435  -0.121  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.048   0.783   0.171  1.00  0.00           C  
HETATM    6  C4  UNL     1       0.992  -0.175   0.456  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.302   0.166   0.745  1.00  0.00           O  
HETATM    8  C5  UNL     1       3.304   0.283  -0.246  1.00  0.00           C  
HETATM    9  F1  UNL     1       3.468  -0.914  -0.909  1.00  0.00           F  
HETATM   10  F2  UNL     1       2.970   1.298  -1.111  1.00  0.00           F  
HETATM   11  F3  UNL     1       4.489   0.568   0.408  1.00  0.00           F  
HETATM   12  C6  UNL     1       0.640  -1.506   0.457  1.00  0.00           C  
HETATM   13  C7  UNL     1      -0.668  -1.852   0.169  1.00  0.00           C  
HETATM   14  C8  UNL     1      -1.622  -0.897  -0.118  1.00  0.00           C  
HETATM   15  O4  UNL     1      -2.937  -1.237  -0.408  1.00  0.00           O  
HETATM   16  H1  UNL     1      -1.396   3.279   0.181  1.00  0.00           H  
HETATM   17  H2  UNL     1       0.284   1.839   0.160  1.00  0.00           H  
HETATM   18  H3  UNL     1       1.349  -2.297   0.675  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.921  -2.902   0.176  1.00  0.00           H  
HETATM   20  H5  UNL     1      -3.283  -2.176  -0.430  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3   16
CONECT    4    5    5   14
CONECT    5    6   17
CONECT    6    7   12   12
CONECT    7    8
CONECT    8    9   10   11
CONECT   12   13   18
CONECT   13   14   14   19
CONECT   14   15
CONECT   15   20
END
Download

SMILES for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

OC(=O)C1=C(O)C=CC(OC(F)(F)F)=C1
Download

INCHI for HMDB0245146 (2-Hydroxy-5-(trifluoromethoxy)benzoic Acid)

InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
Download
View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Hydroxy-5-(trifluoromethoxy)benzoateGenerator
5-Trifluoromethoxysalicylic acidHMDB
Chemical FormulaC8H5F3O4
Average Molecular Weight222.119
Monoisotopic Molecular Weight222.01399313
IUPAC Name2-hydroxy-5-(trifluoromethoxy)benzoic acid
Traditional Name2-hydroxy-5-(trifluoromethoxy)benzoic acid
CAS Registry NumberNot Available
SMILES
OC(=O)C1=C(O)C=CC(OC(F)(F)F)=C1
InChI Identifier
InChI=1S/C8H5F3O4/c9-8(10,11)15-4-1-2-6(12)5(3-4)7(13)14/h1-3,12H,(H,13,14)
InChI KeyHNYMLXYADOZCNY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as salicylic acids. These are ortho-hydroxylated benzoic acids.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentSalicylic acids
Alternative Parents
Substituents
  • Salicylic acid
  • 4-alkoxyphenol
  • Benzoic acid
  • Phenoxy compound
  • Benzoyl
  • Phenol ether
  • 1-hydroxy-2-unsubstituted benzenoid
  • Phenol
  • Vinylogous acid
  • Trihalomethane
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Organic oxide
  • Organic oxygen compound
  • Organooxygen compound
  • Halomethane
  • Hydrocarbon derivative
  • 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
Predicted Chromatographic Properties
Spectra
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 ID2055475
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2775103
PDB IDNot Available
ChEBI IDNot Available
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 ]