Bis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] oxalate (CHEM044099)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:41:55 UTC
Update Date2026-03-26 22:31:01 UTC
Accession NumberCHEM044099
Identification
Common NameBis[3,4,6-trichloro-2-(pentyloxycarbonyl)phenyl] oxalate
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Pentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoic acidGenerator
Bis(2,4,5-trichloro-6-carbopentoxyphenyl)oxalateMeSH
CPPOMeSH
Chemical FormulaC26H24Cl6O8
Average Molecular Mass677.170 g/mol
Monoisotopic Mass673.960 g/mol
CAS Registry Number30431-54-0
IUPAC Namepentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
Traditional Namepentyl 2,3,5-trichloro-6-[(2-oxo-2-{3,4,6-trichloro-2-[(pentyloxy)carbonyl]phenoxy}acetyl)oxy]benzoate
SMILESCCCCCOC(=O)C1=C(Cl)C(Cl)=CC(Cl)=C1OC(=O)C(=O)OC1=C(Cl)C=C(Cl)C(Cl)=C1C(=O)OCCCCC
InChI IdentifierInChI=1S/C26H24Cl6O8/c1-3-5-7-9-37-23(33)17-19(31)13(27)11-15(29)21(17)39-25(35)26(36)40-22-16(30)12-14(28)20(32)18(22)24(34)38-10-8-6-4-2/h11-12H,3-10H2,1-2H3
InChI KeyTZZLVFUOAYMTHA-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
  • Acylsalicylic acid or derivatives
  • Phenoxyacetate
  • Benzoate ester
  • Phenol ester
  • 2-halobenzoic acid or derivatives
  • Halobenzoic acid or derivatives
  • 3-halobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Phenoxy compound
  • Benzoyl
  • Halobenzene
  • Chlorobenzene
  • Aryl chloride
  • Monocyclic benzene moiety
  • Aryl halide
  • Benzenoid
  • Vinylogous halide
  • Carboxylic acid ester
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organochloride
  • Organohalogen compound
  • Carbonyl group
  • Organic oxygen compound
  • 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 Solubility1.0e-06 g/LALOGPS
logP8.1ALOGPS
logP10.98ChemAxon
logS-8.8ALOGPS
pKa (Strongest Basic)-6.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area105.2 ŲChemAxon
Rotatable Bond Count17ChemAxon
Refractivity153.36 m³·mol⁻¹ChemAxon
Polarizability63.47 ųChemAxon
Number of Rings2ChemAxon
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, Positivesplash10-03k9-2019024000-b2a811e167066e53ab7cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9044000000-dfe8b5a0a699afaf6fdcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9151000000-b860123579bee069fa86Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-074i-1009016000-d4c87a581c2ab9affad9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0ab9-1159034000-65d191cd19ff352dc44fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-2984000000-4a92ce50fab6422d119dSpectrum
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 ID93137
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available