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Showing metabocard for Chloroacetic acid (HMDB0031331)

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IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesenzymes (3) Show 3 proteinsXML
enzymes (3) Show 3 proteins
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:42:22 UTC
Update Date2023-02-21 17:20:24 UTC
HMDB IDHMDB0031331
Secondary Accession Numbers
  • HMDB31331
Metabolite Identification
Common NameChloroacetic acid
DescriptionChloroacetic acid, also known as chloroacetate or acide chloracetique, 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. Chloroacetic acid exists in all living organisms, ranging from bacteria to humans. Chloroacetic acid is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Chloroacetic acid.
Structure
Data?1677000024
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0031331 (Chloroacetic acid)


  Mrv0541 05061305532D          

  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  0  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  END
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3D MOL for HMDB0031331 (Chloroacetic acid)

HMDB0031331
     RDKit          3D
Chloroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7154    1.6986    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    0.5131   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.2604   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0678   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.1378    1.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.1383    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.5243   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.1317   -0.5251 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
  3  6  1  0
  4  7  1  0
  4  8  1  0
M  END
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3D SDF for HMDB0031331 (Chloroacetic acid)


  Mrv0541 05061305532D          

  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  0  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  END
> <DATABASE_ID>
HMDB0031331

> <DATABASE_NAME>
hmdb

> <SMILES>
OC(=O)CCl

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

> <INCHI_KEY>
FOCAUTSVDIKZOP-UHFFFAOYSA-N

> <FORMULA>
C2H3ClO2

> <MOLECULAR_WEIGHT>
94.497

> <EXACT_MASS>
93.982157047

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
7.327140146836344

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-chloroacetic acid

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
0.3139980956666667

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.05571004281989

> <JCHEM_POLAR_SURFACE_AREA>
37.3

> <JCHEM_REFRACTIVITY>
17.3969

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
chloroacetic acid

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for HMDB0031331 (Chloroacetic acid)

HMDB0031331
     RDKit          3D
Chloroacetic acid
  8  7  0  0  0  0  0  0  0  0999 V2000
    0.7154    1.6986    0.3148 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5175    0.5131   -0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6792   -0.2604   -0.1840 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.0678   -0.2171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7415   -0.1378    1.3344 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.7305   -1.1383    0.2626 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3893    0.5243   -0.9718 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6907   -1.1317   -0.5251 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
  3  6  1  0
  4  7  1  0
  4  8  1  0
M  END
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PDB for HMDB0031331 (Chloroacetic acid)

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         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+0
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 HMDB0031331 (Chloroacetic acid)

COMPND    HMDB0031331
HETATM    1  O1  UNL     1       0.715   1.699   0.315  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.517   0.513  -0.014  1.00  0.00           C  
HETATM    3  O2  UNL     1       1.679  -0.260  -0.184  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.821  -0.068  -0.217  1.00  0.00           C  
HETATM    5 CL1  UNL     1      -1.741  -0.138   1.334  1.00  0.00          CL  
HETATM    6  H1  UNL     1       1.731  -1.138   0.263  1.00  0.00           H  
HETATM    7  H2  UNL     1      -1.389   0.524  -0.972  1.00  0.00           H  
HETATM    8  H3  UNL     1      -0.691  -1.132  -0.525  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    4
CONECT    3    6
CONECT    4    5    7    8
END
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SMILES for HMDB0031331 (Chloroacetic acid)

OC(=O)CCl
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INCHI for HMDB0031331 (Chloroacetic acid)

InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
2-Chloro-acetic acidChEBI
2-Chloro-ethanoic acidChEBI
2-Chloroacetic acidChEBI
Acide chloracetiqueChEBI
Acide chloroacetiqueChEBI
Acide monochloracetiqueChEBI
alpha-Chloro-acetic acidChEBI
CAAChEBI
Chloracetic acidChEBI
Chloroethanoic acidChEBI
MonochloressigsaeureChEBI
Monochloroacetic acidChEBI
Monochloroethanoic acidChEBI
AcetocaustinKegg
2-Chloro-acetateGenerator
2-Chloro-ethanoateGenerator
2-ChloroacetateGenerator
a-Chloro-acetateGenerator
a-Chloro-acetic acidGenerator
alpha-Chloro-acetateGenerator
Α-chloro-acetateGenerator
Α-chloro-acetic acidGenerator
ChloracetateGenerator
ChloroethanoateGenerator
MonochloroacetateGenerator
MonochloroethanoateGenerator
ChloroacetateGenerator
AcidomonocloroaceticoHMDB
alpha-Chloroacetic acidHMDB
CH2ClCOOHHMDB
Chloro-acetic acidHMDB
ChloroaceticHMDB
Chloroacetic acid (80% or less)HMDB
Chloroacetic acid crystallineHMDB
Chloroacetic acid, acsHMDB
Chloroacetic acid, liquidHMDB
Chloroacetic acid, moltenHMDB
Chloroacetic acid, solidHMDB
Chloroacetic acid, solid (dot)HMDB
Chloroacetic-acidHMDB
MCAHMDB
MonochloorazijnzuurHMDB
Monochloracetic acidHMDB
Monochloracetic acidacide monochloracetiqueHMDB
Sjphlqdiktp@HMDB
Chloroacetic acid, calcium saltHMDB
Chloroacetic acid, sodium (2:1) saltHMDB
Chloroacetic acid, sodium (5:2) saltHMDB
Chloroacetic acid, ammonium (2:1) saltHMDB
Chloroacetic acid, aluminum saltHMDB
Chloroacetic acid, ammonium saltHMDB
Chloroacetic acid, potassium (2:1) saltHMDB
Chloroacetic acid, silver saltHMDB
Chloroacetic acid, sodium saltHMDB
SODIUM chloroacetATEHMDB
Chloroacetic acid, calcium (3:1) saltHMDB
Chloroacetic acid, potassium saltHMDB
Chloroacetic acidMeSH
Chemical FormulaC2H3ClO2
Average Molecular Weight94.497
Monoisotopic Molecular Weight93.982157047
IUPAC Name2-chloroacetic acid
Traditional Namechloroacetic acid
CAS Registry Number79-11-8
SMILES
OC(=O)CCl
InChI Identifier
InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
InChI KeyFOCAUTSVDIKZOP-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
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Alkyl halide
  • Alkyl chloride
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
Role
Environmental role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point52.5 °CNot Available
Boiling Point187.00 to 190.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility858 mg/mL at 25 °CNot Available
LogP0.22Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility280 g/LALOGPS
logP0.18ALOGPS
logP0.31ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.4 m³·mol⁻¹ChemAxon
Polarizability7.33 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+122.37830932474
DeepCCS[M-H]-119.89930932474
DeepCCS[M-2H]-156.11530932474
DeepCCS[M+Na]+130.71130932474
AllCCS[M+H]+125.532859911
AllCCS[M+H-H2O]+121.132859911
AllCCS[M+NH4]+129.632859911
AllCCS[M+Na]+130.732859911
AllCCS[M-H]-135.332859911
AllCCS[M+Na-2H]-140.932859911
AllCCS[M+HCOO]-147.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Chloroacetic acidOC(=O)CCl1563.7Standard polar33892256
Chloroacetic acidOC(=O)CCl868.0Standard non polar33892256
Chloroacetic acidOC(=O)CCl977.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Chloroacetic acid,1TMS,isomer #1C[Si](C)(C)OC(=O)CCl931.4Semi standard non polar33892256
Chloroacetic acid,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC(=O)CCl1142.2Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Chloroacetic acid GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-d7ad64391c96deb3de352017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloroacetic acid GC-MS (1 TMS) - 70eV, Positivesplash10-00du-9200000000-940fedbd6b6f8c55c5a42017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Chloroacetic acid GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 10V, Positive-QTOFsplash10-0006-9000000000-aaf6edb2b5574f74bdcb2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 20V, Positive-QTOFsplash10-0006-9000000000-38b0717f7c29f1ea92ea2016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 40V, Positive-QTOFsplash10-004i-9000000000-938f17816bbc5dcba3e42016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 10V, Negative-QTOFsplash10-0006-9000000000-326c23d93ef6d226df1c2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 20V, Negative-QTOFsplash10-0006-9000000000-fcac67e5e20790848ebd2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 40V, Negative-QTOFsplash10-0006-9000000000-27e8aa335107dedd6cd72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 10V, Positive-QTOFsplash10-002f-9000000000-56d70984d9778e4a12ff2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 20V, Positive-QTOFsplash10-002f-9000000000-b4c9c6e7cb283abccc402021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 40V, Positive-QTOFsplash10-004j-9000000000-0c24059efae248d3d6512021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 10V, Negative-QTOFsplash10-0006-9000000000-0825da4d9cf2fe8574542021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 20V, Negative-QTOFsplash10-0006-9000000000-791aee9016391d12018f2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Chloroacetic acid 40V, Negative-QTOFsplash10-0006-9000000000-bc1d1ccda2784c87ec572021-09-23Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular Locations
  • Cytoplasm
  • Extracellular
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 IDFDB003394
KNApSAcK IDNot Available
Chemspider ID10772140
KEGG Compound IDC06755
BioCyc IDCHLOROACETIC-ACID
BiGG IDNot Available
Wikipedia LinkChloroacetic acid
METLIN IDNot Available
PubChem Compound300
PDB IDNot Available
ChEBI ID27869
Food Biomarker OntologyNot Available
VMH IDM01443
MarkerDB IDNot Available
Good Scents IDrw1228311
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Horisaki T, Yoshida E, Sumiya K, Takemura T, Yamane H, Nojiri H: Isolation and characterization of monochloroacetic acid-degrading bacteria. J Gen Appl Microbiol. 2011;57(5):277-84. [PubMed:22139456 ]
  2. Gomha SM, Khalil KD: A convenient ultrasound-promoted synthesis of some new thiazole derivatives bearing a coumarin nucleus and their cytotoxic activity. Molecules. 2012 Aug 3;17(8):9335-47. doi: 10.3390/molecules17089335. [PubMed:22864241 ]
  3. Baldessari A: Lipases as catalysts in synthesis of fine chemicals. Methods Mol Biol. 2012;861:445-56. doi: 10.1007/978-1-61779-600-5_25. [PubMed:22426733 ]
  4. Zhang YK, Li W, Wu KY, Chen GG, Liang ZQ: Purification and characterization of an intracellular alpha-glucosidase with high transglycosylation activity from A. niger M-1. Prep Biochem Biotechnol. 2011;41(2):201-17. doi: 10.1080/10826068.2011.547384. [PubMed:21442555 ]
  5. Ahuja M, Singh S, Kumar A: Evaluation of carboxymethyl gellan gum as a mucoadhesive polymer. Int J Biol Macromol. 2013 Feb;53:114-21. doi: 10.1016/j.ijbiomac.2012.10.033. Epub 2012 Nov 21. [PubMed:23178342 ]
  6. Sa CS, Boaventura RA, Pereira IB: Analysis of haloacetic acids in water and air (aerosols) from indoor swimming pools using HS-SPME/GC/ECD. J Environ Sci Health A Tox Hazard Subst Environ Eng. 2012;47(2):176-83. doi: 10.1080/10934529.2012.640246. [PubMed:22242869 ]
  7. Naderi M, Eshghi P, Cohan N, Miri-Moghaddam E, Yaghmaee M, Karimi M: Successful delivery in patients with FXIII deficiency receiving prophylaxis: report of 17 cases in Iran. Haemophilia. 2012 Sep;18(5):773-6. doi: 10.1111/j.1365-2516.2012.02785.x. Epub 2012 Mar 28. [PubMed:22458944 ]
  8. Fomina EI: [A gas-chromatographic method of analysis of monochloroacetic acid and its sodium salt in the air, skin washings, protective clothing extracts and urine]. Gig Tr Prof Zabol. 1991;(12):39-41. [PubMed:1840108 ]
  9. Tang S, Wang XM, Yang HW, Xie YF: Haloacetic acid removal by sequential zero-valent iron reduction and biologically active carbon degradation. Chemosphere. 2013 Jan;90(4):1563-7. doi: 10.1016/j.chemosphere.2012.09.046. Epub 2012 Oct 15. [PubMed:23079162 ]
  10. Viozquez SF, Banon-Caballero A, Guillena G, Najera C, Gomez-Bengoa E: Enantioselective direct aldol reaction of alpha-keto esters catalyzed by (S(a))-binam-D-prolinamide under quasi solvent-free conditions. Org Biomol Chem. 2012 May 28;10(20):4029-35. doi: 10.1039/c2ob25224d. Epub 2012 Apr 18. [PubMed:22514086 ]
  11. Chen CH, Chen SJ, Su CC, Yen CC, Tseng TJ, Jinn TR, Tang FC, Chen KL, Su YC, Lee kI, Hung DZ, Huang CF: Chloroacetic acid induced neuronal cells death through oxidative stress-mediated p38-MAPK activation pathway regulated mitochondria-dependent apoptotic signals. Toxicology. 2013 Jan 7;303:72-82. doi: 10.1016/j.tox.2012.10.008. Epub 2012 Oct 26. [PubMed:23103613 ]
  12. Vaghani SS, Patel MM, Satish CS, Patel KM, Jivani NP: Synthesis and characterization of carboxymethyl chitosan hydrogel: application as pH-sensitive delivery for nateglinide. Curr Drug Deliv. 2012 Nov;9(6):628-36. [PubMed:22452405 ]
  13. Mushtaque M, Avecilla F, Azam A: Synthesis, characterization and structure optimization of a series of thiazolidinone derivatives as Entamoeba histolytica inhibitors. Eur J Med Chem. 2012 Sep;55:439-48. doi: 10.1016/j.ejmech.2012.06.052. Epub 2012 Jul 4. [PubMed:22840694 ]
  14. Li X, Ma J, Liu G, Fang J, Yue S, Guan Y, Chen L, Liu X: Efficient reductive dechlorination of monochloroacetic acid by sulfite/UV process. Environ Sci Technol. 2012 Jul 3;46(13):7342-9. doi: 10.1021/es3008535. Epub 2012 Jun 22. [PubMed:22681542 ]
  15. Singh RK, Khatri OP: A scanning electron microscope based new method for determining degree of substitution of sodium carboxymethyl cellulose. J Microsc. 2012 Apr;246(1):43-52. doi: 10.1111/j.1365-2818.2011.03583.x. Epub 2011 Dec 12. [PubMed:22150298 ]
  16. Meng L, Wu S, Ma F, Jia A, Hu J: Trace determination of nine haloacetic acids in drinking water by liquid chromatography-electrospray tandem mass spectrometry. J Chromatogr A. 2010 Jul 16;1217(29):4873-6. doi: 10.1016/j.chroma.2010.04.074. Epub 2010 May 24. [PubMed:20538280 ]
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Enzymes

Enzyme Details
1. Aldehyde dehydrogenase, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
Not Available
Gene Name:
ALDH2
Uniprot ID:
P05091
Molecular weight:
56380.93
Reactions
Chloroacetaldehyde + NAD + Water → Chloroacetic acid + NADH + Hydrogen Iondetails
Enzyme Details
2. Fatty aldehyde dehydrogenase
General function:
Involved in oxidoreductase activity
Specific function:
Catalyzes the oxidation of long-chain aliphatic aldehydes to fatty acids. Active on a variety of saturated and unsaturated aliphatic aldehydes between 6 and 24 carbons in length. Responsible for conversion of the sphingosine 1-phosphate (S1P) degradation product hexadecenal to hexadecenoic acid.
Gene Name:
ALDH3A2
Uniprot ID:
P51648
Molecular weight:
54847.36
Reactions
Chloroacetaldehyde + NAD + Water → Chloroacetic acid + NADH + Hydrogen Iondetails
Enzyme Details
3. Aldehyde dehydrogenase X, mitochondrial
General function:
Involved in oxidoreductase activity
Specific function:
ALDHs play a major role in the detoxification of alcohol-derived acetaldehyde. They are involved in the metabolism of corticosteroids, biogenic amines, neurotransmitters, and lipid peroxidation.
Gene Name:
ALDH1B1
Uniprot ID:
P30837
Molecular weight:
57248.96
Reactions
Chloroacetaldehyde + NAD + Water → Chloroacetic acid + NADH + Hydrogen Iondetails