5-[3-Chloro-2-(4,4,5,5,6,6-hexafluorononoxy)propoxy]carbonyl-2,4-bis[(3-chloro-2-hydroxypropoxy)carbonyl]benzoic acid (CHEM014525)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:31:16 UTC
Update Date2016-11-09 01:15:00 UTC
Accession NumberCHEM014525
Identification
Common Name5-[3-Chloro-2-(4,4,5,5,6,6-hexafluorononoxy)propoxy]carbonyl-2,4-bis[(3-chloro-2-hydroxypropoxy)carbonyl]benzoic acid
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC28H33Cl3F6O11
Average Molecular Mass765.900 g/mol
Monoisotopic Mass764.099 g/mol
CAS Registry Number68954-01-8
IUPAC Name5-({3-chloro-2-[(4,4,5,5,6,6-hexafluorononyl)oxy]propoxy}carbonyl)-2,4-bis[(3-chloro-2-hydroxypropoxy)carbonyl]benzoic acid
Traditional Name5-({3-chloro-2-[(4,4,5,5,6,6-hexafluorononyl)oxy]propoxy}carbonyl)-2,4-bis[(3-chloro-2-hydroxypropoxy)carbonyl]benzoic acid
SMILESCCCC(F)(F)C(F)(F)C(F)(F)CCCOC(CCl)COC(=O)C1=C(C=C(C(=O)OCC(O)CCl)C(=C1)C(O)=O)C(=O)OCC(O)CCl
InChI IdentifierInChI=1S/C28H33Cl3F6O11/c1-2-4-26(32,33)28(36,37)27(34,35)5-3-6-45-17(11-31)14-48-25(44)20-7-18(22(40)41)19(23(42)46-12-15(38)9-29)8-21(20)24(43)47-13-16(39)10-30/h7-8,15-17,38-39H,2-6,9-14H2,1H3,(H,40,41)
InChI KeyKVXVLCBFSKMBAR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassTetracarboxylic acids and derivatives
Direct ParentTetracarboxylic acids and derivatives
Alternative Parents
Substituents
  • Tetracarboxylic acid or derivatives
  • Benzoate ester
  • Benzoic acid or derivatives
  • Benzoic acid
  • Benzoyl
  • Monocyclic benzene moiety
  • Benzenoid
  • Secondary alcohol
  • Carboxylic acid ester
  • Chlorohydrin
  • Halohydrin
  • Carboxylic acid
  • Dialkyl ether
  • Ether
  • Alcohol
  • Organochloride
  • Organofluoride
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organic oxygen compound
  • Alkyl halide
  • Organohalogen compound
  • Alkyl chloride
  • Alkyl fluoride
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0048 g/LALOGPS
logP3.09ALOGPS
logP5.93ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)2.4ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area165.89 ŲChemAxon
Rotatable Bond Count25ChemAxon
Refractivity157.67 m³·mol⁻¹ChemAxon
Polarizability67.68 ųChemAxon
Number of Rings1ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05r4-4023214900-10a468fbb81d899ef191Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-002f-9155025700-592702c8e373a4082579Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000x-9752434000-db089ef6e3e87d9c4a94Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-009l-5001629400-8dbf5842a7ce01806919Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-002o-3006519100-8aa980d6b31b6b131775Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000f-1017912000-25bb2315a099503224b4Spectrum
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 IDNot Available
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 IDNot Available
ChEBI IDNot Available
PubChem Compound ID111466
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available