chloroacetate (PAMDB110258)

IdentificationTaxonomyPhysical PropertiesBiological PropertiesSpectraConcentrationsLinksReferencesEnzymes Transporters
Proteins (3280)
Record Information
Version 1.0
Update Date 1/22/2018 11:54:54 AM
Metabolite IDPAMDB110258
Identification
Name: chloroacetate
Description:A haloacetate(1−) resulting from the deprotonation of the carboxy group of chloroacetic acid.
Structure
Thumb
🔍MOLSDFPDBSMILESInChIView Structure
Synonyms:
  • chloroacetic acid
Chemical Formula: C2H2O2Cl
Average Molecular Weight: 93.49
Monoisotopic Molecular Weight: 93.9821570505
InChI Key: FOCAUTSVDIKZOP-UHFFFAOYSA-M
InChI: InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)/p-1
CAS number: 79-11-8
IUPAC Name:chloroacetate
Traditional IUPAC Name: chloroacetic acid
SMILES:C(C([O-])=O)Cl
Chemical Taxonomy
Taxonomy DescriptionThis compound belongs to the class of chemical entities known as alpha-halocarboxylic acids. These are carboxylic acids containing a halogen atom bonded to the alpha carbon atom.
Kingdom Chemical entities
Super ClassOrganic compounds
Class Organic acids and derivatives
Sub ClassCarboxylic acids and derivatives
Direct Parent Alpha-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 Framework Aliphatic acyclic compounds
External Descriptors
Physical Properties
State: Not Available
Charge:-1
Melting point: 52.5 °C
Experimental Properties:
PropertyValueReference
Melting Point52.5 °CNot Available
Boiling PointNot AvailableNot Available
Water Solubility858 mg/mL at 25 °CNot Available
LogP0.22Not Available
Predicted Properties
PropertyValueSource
Water Solubility280.0 mg/mLALOGPS
logP0.18ALOGPS
logP0.31ChemAxon
logS0.47ALOGPS
pKa (Strongest Acidic)3.06ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity17.4 m3·mol-1ChemAxon
Polarizability7.33 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Biological Properties
Cellular Locations: Not Available
Reactions:
Pathways:
    Spectra
    Spectra:
    Spectrum TypeDescriptionSplash Key
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
    Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
    References
    References:
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    • 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. [22242869 ]
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    Synthesis Reference: Not Available
    Material Safety Data Sheet (MSDS) Not Available
    External Links:
    ResourceLink
    ChEBI23123
    ChemSpider452706
    HMDBHMDB31331
    KEGGC06755
    NCI142
    PubChem518964
    UMBBD-Compoundsc0007