Butanedioic acid, 2-[(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]-, 1,4-bis(2-hydroxyethyl) ester (CHEM013233)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:10:21 UTC
Update Date2016-11-09 01:14:44 UTC
Accession NumberCHEM013233
Identification
Common NameButanedioic acid, 2-[(6-oxido-6H-dibenz[c,e][1,2]oxaphosphorin-6-yl)methyl]-, 1,4-bis(2-hydroxyethyl) ester
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
1,4-Bis(2-hydroxyethyl) 2-({9-oxo-8-oxa-9λ⁵-phosphatricyclo[8.4.0.0²,⁷]tetradeca-1(14),2,4,6,10,12-hexaen-9-yl}methyl)butanedioic acidGenerator
Chemical FormulaC21H23O8P
Average Molecular Mass434.381 g/mol
Monoisotopic Mass434.113 g/mol
CAS Registry Number63562-34-5
IUPAC Name1,4-bis(2-hydroxyethyl) 2-({9-oxo-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-yl}methyl)butanedioate
Traditional Name1,4-bis(2-hydroxyethyl) 2-({9-oxo-8-oxa-9lambda5-phosphatricyclo[8.4.0.0^{2,7}]tetradeca-1(14),2,4,6,10,12-hexaen-9-yl}methyl)butanedioate
SMILESOCCOC(=O)CC(CP1(=O)OC2=CC=CC=C2C2=CC=CC=C12)C(=O)OCCO
InChI IdentifierInChI=1S/C21H23O8P/c22-9-11-27-20(24)13-15(21(25)28-12-10-23)14-30(26)19-8-4-2-6-17(19)16-5-1-3-7-18(16)29-30/h1-8,15,22-23H,9-14H2
InChI KeyMJOBQUIJUFKMPR-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acid esters
Direct ParentFatty acid esters
Alternative Parents
Substituents
  • Fatty acid ester
  • Dicarboxylic acid or derivatives
  • Benzenoid
  • Carboxylic acid ester
  • Carboxylic acid derivative
  • Organoheterocyclic compound
  • Oxacycle
  • Phosphacycle
  • Primary alcohol
  • Organophosphorus compound
  • Organooxygen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic 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 Solubility0.13 g/LALOGPS
logP1.31ALOGPS
logP0.88ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)14.8ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.36 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity107.63 m³·mol⁻¹ChemAxon
Polarizability43.12 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00a2-9008500000-481794c8a94bb9b639aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-0190000000-8963098157f39a95ddb1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0059-9000000000-b7fefe53f3198dec0163Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0080-1009300000-67c36e54a29ba31afbd1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-4198200000-7135743a370e2741a0efSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-014i-6922000000-e1dd4a6f5fe4167e3e27Spectrum
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 ID112694
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available