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Showing metabocard for 3-chlorobenzoate (HMDB0304117)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-24 07:19:23 UTC
Update Date2021-09-24 07:19:23 UTC
HMDB IDHMDB0304117
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-chlorobenzoate
Description3-chlorobenzoate, also known as M-chlorobenzoic acid or mcl-benzoate anion, is a member of the class of compounds known as halobenzoic acids. Halobenzoic acids are benzoic acids carrying a halogen atom on the benzene ring. 3-chlorobenzoate is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 3-chlorobenzoate can be found in a number of food items such as turmeric, jicama, lemon balm, and turnip, which makes 3-chlorobenzoate a potential biomarker for the consumption of these food products. Chlorobenzoic acid may refer to: 2-Chlorobenzoic acid 3-Chlorobenzoic acid 4-Chlorobenzoic acid .
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0304117 (3-chlorobenzoate)

  Mrv1533005141521392D          

 10 10  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
   -0.7145   -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 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 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  5  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
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3D MOL for HMDB0304117 (3-chlorobenzoate)

HMDB0304117
     RDKit          3D
3-chlorobenzoate
 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0763   -0.8969   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.1062   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.3417    0.1979 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8933    0.0283   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -1.1904   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.3196   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.1937   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.0489    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.4713    0.4518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    1.1230    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -2.0747   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.2849   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.2422   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.0829    0.3528 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
M  CHG  1   3  -1
M  END
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3D SDF for HMDB0304117 (3-chlorobenzoate)

  Mrv1533005141521392D          

 10 10  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
   -0.7145   -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 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 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  5  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
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  1  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
M  CHG  1  10  -1
M  END
> <DATABASE_ID>
HMDB0304117

> <DATABASE_NAME>
hmdb

> <SMILES>
[O-]C(=O)C1=CC(Cl)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1

> <INCHI_KEY>
LULAYUGMBFYYEX-UHFFFAOYSA-M

> <FORMULA>
C7H4ClO2

> <MOLECULAR_WEIGHT>
155.56

> <EXACT_MASS>
154.9905306

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
13.745919551741881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-chlorobenzoate

> <ALOGPS_LOGP>
1.86

> <JCHEM_LOGP>
2.234873400333333

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.8966841409420327

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
48.9561

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.34e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-chlorobenzoate

> <JCHEM_VEBER_RULE>
0

$$$$
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3D-SDF for HMDB0304117 (3-chlorobenzoate)

HMDB0304117
     RDKit          3D
3-chlorobenzoate
 14 14  0  0  0  0  0  0  0  0999 V2000
   -3.0763   -0.8969   -0.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478    0.1062   -0.0084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.3417    0.1979 O   0  0  0  0  0  1  0  0  0  0  0  0
   -0.8933    0.0283   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2898   -1.1904   -0.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0903   -1.3196   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8616   -0.1937   -0.0122 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.0489    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2830    2.4713    0.4518 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0883    1.1230    0.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8935   -2.0747   -0.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5803   -2.2849   -0.3758 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.2422   -0.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5418    2.0829    0.3528 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  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10  4  1  0
  5 11  1  0
  6 12  1  0
  7 13  1  0
 10 14  1  0
M  CHG  1   3  -1
M  END
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PDB for HMDB0304117 (3-chlorobenzoate)

HEADER    PROTEIN                                 14-MAY-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   14-MAY-15         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 Cl   UNK     0      -1.334  -0.770   0.000  0.00  0.00          Cl+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  C   UNK     0       2.667   1.540   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  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       2.667   4.620   0.000  0.00  0.00           O-1
CONECT    1    2    7                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0304117 (3-chlorobenzoate)

COMPND    HMDB0304117
HETATM    1  O1  UNL     1      -3.076  -0.897  -0.189  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.348   0.106  -0.008  1.00  0.00           C  
HETATM    3  O2  UNL     1      -2.938   1.342   0.198  1.00  0.00           O1-
HETATM    4  C2  UNL     1      -0.893   0.028  -0.005  1.00  0.00           C  
HETATM    5  C3  UNL     1      -0.290  -1.190  -0.208  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.090  -1.320  -0.215  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.862  -0.194  -0.012  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.294   1.049   0.195  1.00  0.00           C  
HETATM    9 CL1  UNL     1       2.283   2.471   0.452  1.00  0.00          CL  
HETATM   10  C7  UNL     1      -0.088   1.123   0.193  1.00  0.00           C  
HETATM   11  H1  UNL     1      -0.893  -2.075  -0.368  1.00  0.00           H  
HETATM   12  H2  UNL     1       1.580  -2.285  -0.376  1.00  0.00           H  
HETATM   13  H3  UNL     1       2.960  -0.242  -0.008  1.00  0.00           H  
HETATM   14  H4  UNL     1      -0.542   2.083   0.353  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    4    5    5   10
CONECT    5    6   11
CONECT    6    7    7   12
CONECT    7    8   13
CONECT    8    9   10   10
CONECT   10   14
END
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SMILES for HMDB0304117 (3-chlorobenzoate)

[O-]C(=O)C1=CC(Cl)=CC=C1
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INCHI for HMDB0304117 (3-chlorobenzoate)

InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1
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View in JSmolView Stereo Labels
Synonyms
ValueSource
3-Chlorobenzoic acid, ion(1-)ChEBI
m-ChlorobenzoateChEBI
MCL-Benzoate anionChEBI
3-Chlorobenzoate, ion(1-)Generator
m-Chlorobenzoic acidGenerator
MCL-Benzoic acid anionGenerator
3-Chlorobenzoic acidGenerator
Meta-chlorobenzoateMeSH
Chemical FormulaC7H4ClO2
Average Molecular Weight155.56
Monoisotopic Molecular Weight154.9905306
IUPAC Name3-chlorobenzoate
Traditional Name3-chlorobenzoate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)C1=CC(Cl)=CC=C1
InChI Identifier
InChI=1S/C7H5ClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)/p-1
InChI KeyLULAYUGMBFYYEX-UHFFFAOYSA-M
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
  • 3-halobenzoic acid
  • 3-halobenzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organooxygen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Organochloride
  • Organic oxide
  • Organohalogen compound
  • Organic anion
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Source
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

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-chlorobenzoate 10V, Negative-QTOFsplash10-0w29-0900000000-aca9d5ed588286f84df72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-chlorobenzoate 20V, Negative-QTOFsplash10-03di-0900000000-357c0a61a598120d48332019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-chlorobenzoate 40V, Negative-QTOFsplash10-03di-1900000000-51b331c871adc319fca12019-02-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB030410
KNApSAcK IDNot Available
Chemspider ID2283202
KEGG Compound IDNot Available
BioCyc IDCPD-3486
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound3014955
PDB IDNot Available
ChEBI ID19984
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