Showing metabocard for chloroacetic acid (MMDBc0055797)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-17 20:06:47 UTC
Update Date2022-12-15 22:52:22 UTC
Metabolite IDMMDBc0055797
Metabolite Identification
Common Namechloroacetic acid
Descriptionchloroacetate, also known as chloroacetic acid or acetocaustin, 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 very few articles have been published on chloroacetate.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb480142c8>


  Mrv1652306172222062D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  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
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  CHG  1   5  -1
M  END
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3D MOL for #<Metabolite:0x00007fdb480142c8>

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3D SDF for #<Metabolite:0x00007fdb480142c8>

  Mrv1652306172222062D          

  5  4  0  0  0  0            999 V2000
    1.2375    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    1.4289    0.0000 Cl  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
    0.0000    0.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
M  CHG  1   5  -1
M  END
> <DATABASE_ID>
MMDBc0055797

> <DATABASE_NAME>
MIME

> <SMILES>
[O-]C(=O)CCl

> <INCHI_IDENTIFIER>
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1

> <INCHI_KEY>
FOCAUTSVDIKZOP-UHFFFAOYSA-M

> <FORMULA>
C2H2ClO2

> <MOLECULAR_WEIGHT>
93.49

> <EXACT_MASS>
92.9748806

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
6.928073720089268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
-1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroacetate

> <JCHEM_LOGP>
0.3139980956666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05571004281989

> <JCHEM_POLAR_SURFACE_AREA>
40.129999999999995

> <JCHEM_REFRACTIVITY>
28.234

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
chloroacetate

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb480142c8>
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PDB for #<Metabolite:0x00007fdb480142c8>
HEADER    PROTEIN                                 17-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-JUN-22         0                                  
HETATM    1  C   UNK     0       2.310   1.334   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.540   0.000   0.000  0.00  0.00           C+0
HETATM    3 Cl   UNK     0       1.540   2.667   0.000  0.00  0.00          Cl+0
HETATM    4  O   UNK     0       2.310  -1.334   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O-1
CONECT    1    2    3                                                       
CONECT    2    1    4    5                                                  
CONECT    3    1                                                            
CONECT    4    2                                                            
CONECT    5    2                                                            
MASTER        0    0    0    0    0    0    0    0    5    0    8    0
END

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3D PDB for #<Metabolite:0x00007fdb480142c8>
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SMILES for #<Metabolite:0x00007fdb480142c8>
[O-]C(=O)CCl
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INCHI for #<Metabolite:0x00007fdb480142c8>
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
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Synonyms
ValueSource
Chloroacetate anionChEBI
Chloroacetate(1-)ChEBI
Chloroacetic acid ion(1-)ChEBI
mono-ChloroacetateChEBI
Monochloroacetate anionChEBI
Monochloroacetic acid anionChEBI
Chloroacetic acid anionGenerator
Chloroacetic acid(1-)Generator
Chloroacetate ion(1-)Generator
mono-Chloroacetic acidGenerator
Chloroacetic acidGenerator
Chloroacetic acid, aluminum saltMeSH
Chloroacetic acid, ammonium (2:1) saltMeSH
Chloroacetic acid, sodium saltMeSH
Chloroacetic acid, ammonium saltMeSH
Chloroacetic acid, silver saltMeSH
AcetocaustinMeSH
SODIUM chloroacetATEMeSH
Chloroacetic acid, calcium (3:1) saltMeSH
Chloroacetic acid, potassium saltMeSH
Monochloroacetic acidMeSH
Chloroacetic acid, calcium saltMeSH
Chloroacetic acid, potassium (2:1) saltMeSH
Chloroacetic acid, sodium (2:1) saltMeSH
Chloroacetic acid, sodium (5:2) saltMeSH
Molecular FormulaC2H2ClO2
Average Mass93.49
Monoisotopic Mass92.9748806
IUPAC Name2-chloroacetate
Traditional Namechloroacetate
CAS Registry NumberNot Available
SMILES
[O-]C(=O)CCl
InChI Identifier
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
InChI KeyFOCAUTSVDIKZOP-UHFFFAOYSA-M