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Showing metabocard for Chlorodifluoroacetic acid (HMDB0250111)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 07:05:07 UTC
Update Date2021-09-26 23:01:22 UTC
HMDB IDHMDB0250111
Secondary Accession NumbersNone
Metabolite Identification
Common NameChlorodifluoroacetic acid
DescriptionChlorodifluoroacetic acid belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom. Based on a literature review a significant number of articles have been published on Chlorodifluoroacetic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). Chlorodifluoroacetic acid is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Chlorodifluoroacetic 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 HMDB0250111 (Chlorodifluoroacetic acid)

  Mrv1652309112109052D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
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3D MOL for HMDB0250111 (Chlorodifluoroacetic acid)

HMDB0250111
     RDKit          3D
Chlorodifluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.4893    1.6707   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    0.4837   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.1557    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.2161    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3367   -0.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.6482    1.4636 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.8093   -0.2125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.6069   -0.4870 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  1  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
M  END
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3D SDF for HMDB0250111 (Chlorodifluoroacetic acid)

  Mrv1652309112109052D          

  7  6  0  0  0  0            999 V2000
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.4289    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.5230   -1.1270    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -0.3020    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  1  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250111

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)C(F)(F)Cl

> <INCHI_IDENTIFIER>
InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)

> <INCHI_KEY>
OAWAZQITIZDJRB-UHFFFAOYSA-N

> <FORMULA>
C2HClF2O2

> <MOLECULAR_WEIGHT>
130.47

> <EXACT_MASS>
129.9633133

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
7.471069770755141

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloro-2,2-difluoroacetic acid

> <ALOGPS_LOGP>
1.58

> <JCHEM_LOGP>
1.1156695196666666

> <ALOGPS_LOGS>
-1.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.1694091533339686

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
18.488699999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.85e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acetic acid, chlorodifluoro-

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0250111 (Chlorodifluoroacetic acid)

HMDB0250111
     RDKit          3D
Chlorodifluoroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
   -0.4893    1.6707   -0.4136 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4739    0.4837   -0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6642   -0.1557    0.2258 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8070   -0.2161    0.1358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038   -1.3367   -0.6795 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9467   -0.6482    1.4636 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.2002    0.8093   -0.2125 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.2302   -0.6069   -0.4870 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  1  0
  4  6  1  0
  4  7  1  0
  3  8  1  0
M  END
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PDB for HMDB0250111 (Chlorodifluoroacetic 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       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       2.310   1.334   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.310  -1.334   0.000  0.00  0.00           C+0
HETATM    4  F   UNK     0       3.080  -2.667   0.000  0.00  0.00           F+0
HETATM    5  F   UNK     0       0.976  -2.104   0.000  0.00  0.00           F+0
HETATM    6 Cl   UNK     0       3.644  -0.564   0.000  0.00  0.00          Cl+0
HETATM    7  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4    5    6                                             
CONECT    4    3                                                            
CONECT    5    3                                                            
CONECT    6    3                                                            
CONECT    7    1                                                            
MASTER        0    0    0    0    0    0    0    0    7    0   12    0
END
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3D PDB for HMDB0250111 (Chlorodifluoroacetic acid)

COMPND    HMDB0250111
HETATM    1  O1  UNL     1      -0.489   1.671  -0.414  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.474   0.484  -0.033  1.00  0.00           C  
HETATM    3  O2  UNL     1      -1.664  -0.156   0.226  1.00  0.00           O  
HETATM    4  C2  UNL     1       0.807  -0.216   0.136  1.00  0.00           C  
HETATM    5  F1  UNL     1       0.904  -1.337  -0.679  1.00  0.00           F  
HETATM    6  F2  UNL     1       0.947  -0.648   1.464  1.00  0.00           F  
HETATM    7 CL1  UNL     1       2.200   0.809  -0.213  1.00  0.00          CL  
HETATM    8  H1  UNL     1      -2.230  -0.607  -0.487  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    8
CONECT    4    5    6    7
END
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SMILES for HMDB0250111 (Chlorodifluoroacetic acid)

OC(=O)C(F)(F)Cl
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INCHI for HMDB0250111 (Chlorodifluoroacetic acid)

InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
ChlorodifluoroacetateGenerator
Chlorodifluoroacetic acid, silver saltHMDB
Chlorodifluoroacetic acid, sodium saltHMDB
Chemical FormulaC2HClF2O2
Average Molecular Weight130.47
Monoisotopic Molecular Weight129.9633133
IUPAC Name2-chloro-2,2-difluoroacetic acid
Traditional Nameacetic acid, chlorodifluoro-
CAS Registry NumberNot Available
SMILES
OC(=O)C(F)(F)Cl
InChI Identifier
InChI=1S/C2HClF2O2/c3-2(4,5)1(6)7/h(H,6,7)
InChI KeyOAWAZQITIZDJRB-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAlpha-halocarboxylic acids and derivatives
Direct ParentAlpha-halocarboxylic acids
Alternative Parents
Substituents
  • Alpha-halocarboxylic acid
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organofluoride
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl fluoride
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic 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 ID10800462
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound66154
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 ]