2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid (CHEM011711)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:43:41 UTC
Update Date2016-11-09 01:14:26 UTC
Accession NumberCHEM011711
Identification
Common Name2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-tricosafluorododecanoic acid
ClassSmall Molecule
DescriptionA fluoroalkanoic acid that is dodecanoic acid in which all of the hydrogens attached to carbon atoms are replaced by fluorines. It is a highly persistent, bioaccumulative breakdown product of stain- and grease-proof coatings on food packaging, soft furnishings and carpets.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Tricosafluorododecanoic acidChEBI
C11F23CO2HChEBI
C11F23COOHChEBI
N-C11F23CO2HChEBI
N-C11F23COOHChEBI
Perfluorolauric acidChEBI
PFDoAChEBI
2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-TricosafluorododecanoateGenerator
PerfluorolaateGenerator
Perfluorolaic acidGenerator
PerfluorododecanoateGenerator
PFDoA, C12MeSH
PFDoA CPDMeSH
Chemical FormulaC12HF23O2
Average Molecular Mass614.101 g/mol
Monoisotopic Mass613.961 g/mol
CAS Registry Number307-55-1
IUPAC Nametricosafluorododecanoic acid
Traditional Nameperfluorododecanoic acid
SMILESOC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChI IdentifierInChI=1S/C12HF23O2/c13-2(14,1(36)37)3(15,16)4(17,18)5(19,20)6(21,22)7(23,24)8(25,26)9(27,28)10(29,30)11(31,32)12(33,34)35/h(H,36,37)
InChI KeyCXGONMQFMIYUJR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as perfluoroalkyl carboxylic acid and derivatives. These are organic compounds containing an alkyl chain attached to the C-alpha of a carboxylic acid group (or a derivative thereof), where all hydrogens of the alkyl chain are replaced by fluorine atoms.
KingdomOrganic compounds
Super ClassOrganohalogen compounds
ClassAlkyl halides
Sub ClassAlkyl fluorides
Direct ParentPerfluoroalkyl carboxylic acid and derivatives
Alternative Parents
Substituents
  • Perfluoroalkyl carboxylic acid or derivatives
  • Medium-chain fatty acid
  • Halogenated fatty acid
  • Fatty acyl
  • Fatty acid
  • Alpha-halocarboxylic acid
  • Alpha-halocarboxylic acid or derivatives
  • Carboxylic acid derivative
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organic oxygen compound
  • Carbonyl group
  • Organic oxide
  • Organofluoride
  • Organooxygen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.027 g/LALOGPS
logP5.58ALOGPS
logP7.92ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)-5.2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.33 m³·mol⁻¹ChemAxon
Polarizability27.13 ųChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, PositiveNot AvailableSpectrum
LC-MS/MSLC-MS/MS Spectrum - 30V, Negativesplash10-014i-0893000000-be9060e679afbc971ffaSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Positivesplash10-014i-0022090000-d2e29574629b7f03dd7aSpectrum
LC-MS/MSLC-MS/MS Spectrum - 20V, Negativesplash10-014i-0022090000-c143bae1bb1b666fe1aeSpectrum
LC-MS/MSLC-MS/MS Spectrum - 10V, Negativesplash10-014i-0000093000-8f48d2304c63215a17d0Spectrum
LC-MS/MSLC-MS/MS Spectrum - 40V, Negativesplash10-014i-0910000000-7e8107b88d55da41a879Spectrum
LC-MS/MSLC-MS/MS Spectrum - 50V, Negativesplash10-014i-0900000000-701bde4602e8c9bbaa30Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014j-0100091000-328592686e2423fa914bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03xr-0000089000-9582e6d9decc808d1307Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-014i-1933100000-201bd35462067ae5aa59Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03xr-0000059000-80d5750ba7a905317573Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0000009000-f7ba35b486bf47b828d5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-0000791000-6949519a1cd6ac529d51Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0256318
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID60867
ChEBI ID90633
PubChem Compound IDNot Available
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=17400581
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=18028973
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=18760846
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=19397962
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=20100736
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=21677784
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23353032
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=23800682
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24753098
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=26168851