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Showing metabocard for 3-Chloroperoxybenzoic acid (HMDB0245841)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 22:53:25 UTC
Update Date2021-09-26 22:54:33 UTC
HMDB IDHMDB0245841
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Chloroperoxybenzoic acid
Description3-Chloroperoxybenzoic acid, also known as m-cpba or m-chlorobenzoyl hydroperoxide, belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring. Based on a literature review a significant number of articles have been published on 3-Chloroperoxybenzoic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-chloroperoxybenzoic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Chloroperoxybenzoic 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 HMDB0245841 (3-Chloroperoxybenzoic acid)

  Mrv1652309112100532D          

 11 11  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
    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
    0.7145    2.0625    0.0000 Cl  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
   -2.1434   -0.4125    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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
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3D MOL for HMDB0245841 (3-Chloroperoxybenzoic acid)

HMDB0245841
     RDKit          3D
3-Chloroperoxybenzoic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3975    1.1290   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.1192   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.0191   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.9968   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.1325   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.2591   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.2837   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.1563    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.9738    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.4255    1.0346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.9765    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.3506    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.1380   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.2066   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.1976    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.8794    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
M  END
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3D SDF for HMDB0245841 (3-Chloroperoxybenzoic acid)

  Mrv1652309112100532D          

 11 11  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
    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
    0.7145    2.0625    0.0000 Cl  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
   -2.1434   -0.4125    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
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245841

> <DATABASE_NAME>
hmdb

> <SMILES>
OOC(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H

> <INCHI_KEY>
NHQDETIJWKXCTC-UHFFFAOYSA-N

> <FORMULA>
C7H5ClO3

> <MOLECULAR_WEIGHT>
172.56

> <EXACT_MASS>
171.9927217

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_POLARIZABILITY>
15.155941533378758

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorobenzene-1-carboperoxoic acid

> <ALOGPS_LOGP>
1.70

> <JCHEM_LOGP>
2.353909663333333

> <ALOGPS_LOGS>
-2.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.482701277064779

> <JCHEM_PKA_STRONGEST_BASIC>
-6.086866461412595

> <JCHEM_POLAR_SURFACE_AREA>
46.53

> <JCHEM_REFRACTIVITY>
39.756

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.34e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mcpba

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0245841 (3-Chloroperoxybenzoic acid)

HMDB0245841
     RDKit          3D
3-Chloroperoxybenzoic acid
 16 16  0  0  0  0  0  0  0  0999 V2000
    2.3975    1.1290   -0.7217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7689    0.1192   -0.3203 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5183   -1.0191   -0.0520 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8451   -0.9968   -0.2266 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3111    0.1325   -0.1405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4358    1.2591   -0.4055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8195    1.2837   -0.2386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4885    0.1563    0.2054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7497   -0.9738    0.4725 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5344   -2.4255    1.0346 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3829   -0.9765    0.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -0.3506    0.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1124    2.1380   -0.7550 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3640    2.2066   -0.4642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5641    0.1976    0.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971   -1.8794    0.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  2  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11  5  1  0
  4 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
 11 16  1  0
M  END
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PDB for HMDB0245841 (3-Chloroperoxybenzoic 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   0.000   0.000  0.00  0.00           C+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 Cl   UNK     0       1.334   3.850   0.000  0.00  0.00          Cl+0
HETATM    8  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5                                                            
CONECT    8    3    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   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 HMDB0245841 (3-Chloroperoxybenzoic acid)

COMPND    HMDB0245841
HETATM    1  O1  UNL     1       2.398   1.129  -0.722  1.00  0.00           O  
HETATM    2  C1  UNL     1       1.769   0.119  -0.320  1.00  0.00           C  
HETATM    3  O2  UNL     1       2.518  -1.019  -0.052  1.00  0.00           O  
HETATM    4  O3  UNL     1       3.845  -0.997  -0.227  1.00  0.00           O  
HETATM    5  C2  UNL     1       0.311   0.132  -0.141  1.00  0.00           C  
HETATM    6  C3  UNL     1      -0.436   1.259  -0.406  1.00  0.00           C  
HETATM    7  C4  UNL     1      -1.820   1.284  -0.239  1.00  0.00           C  
HETATM    8  C5  UNL     1      -2.489   0.156   0.205  1.00  0.00           C  
HETATM    9  C6  UNL     1      -1.750  -0.974   0.473  1.00  0.00           C  
HETATM   10 CL1  UNL     1      -2.534  -2.426   1.035  1.00  0.00          CL  
HETATM   11  C7  UNL     1      -0.383  -0.977   0.301  1.00  0.00           C  
HETATM   12  H1  UNL     1       4.188  -0.351   0.468  1.00  0.00           H  
HETATM   13  H2  UNL     1       0.112   2.138  -0.755  1.00  0.00           H  
HETATM   14  H3  UNL     1      -2.364   2.207  -0.464  1.00  0.00           H  
HETATM   15  H4  UNL     1      -3.564   0.198   0.328  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.197  -1.879   0.516  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    5
CONECT    3    4
CONECT    4   12
CONECT    5    6    6   11
CONECT    6    7   13
CONECT    7    8    8   14
CONECT    8    9   15
CONECT    9   10   11   11
CONECT   11   16
END
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SMILES for HMDB0245841 (3-Chloroperoxybenzoic acid)

OOC(=O)C1=CC(Cl)=CC=C1
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INCHI for HMDB0245841 (3-Chloroperoxybenzoic acid)

InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
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View in JSmolView Stereo Labels
Synonyms
ValueSource
m-Chlorobenzoyl hydroperoxideChEBI
m-CPBAChEBI
MCPBAChEBI
Meta-chloroperbenzoic acidChEBI
Meta-chloroperoxybenzoic acidChEBI
Meta-chloroperbenzoateGenerator
Meta-chloroperoxybenzoateGenerator
3-ChloroperoxybenzoateGenerator
3-ChloroperbenzoateHMDB
m-Chloroperbenzoic acidHMDB
3-Chloroperbenzoic acidHMDB
3-Chloroperoxybenzoic acidChEBI
Chemical FormulaC7H5ClO3
Average Molecular Weight172.56
Monoisotopic Molecular Weight171.9927217
IUPAC Name3-chlorobenzene-1-carboperoxoic acid
Traditional Namemcpba
CAS Registry NumberNot Available
SMILES
OOC(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C7H5ClO3/c8-6-3-1-2-5(4-6)7(9)11-10/h1-4,10H
InChI KeyNHQDETIJWKXCTC-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as 3-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 3-position of the benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct Parent3-halobenzoic acids and derivatives
Alternative Parents
Substituents
  • 3-halobenzoic acid or derivatives
  • Peroxybenzoate
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Peroxycarboxylic acid or derivatives
  • Peroxycarboxylic acid
  • Carboxylic acid salt
  • Hydroperoxide
  • Monocarboxylic acid or derivatives
  • Peroxol
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organohalogen compound
  • Organic salt
  • Hydrocarbon derivative
  • Organic oxide
  • Organochloride
  • Organooxygen compound
  • 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
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 ID63480
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkMeta-Chloroperoxybenzoic acid
METLIN IDNot Available
PubChem Compound70297
PDB IDNot Available
ChEBI ID52091
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 ]