Poly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-hydroxy-, ester with boric acid (H3BO3) (CHEM009180)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 02:59:39 UTC
Update Date2016-11-09 01:13:56 UTC
Accession NumberCHEM009180
Identification
Common NamePoly(oxy-1,2-ethanediyl), .alpha.-methyl-.omega.-hydroxy-, ester with boric acid (H3BO3)
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Tris(2,5,8,11,14-pentaoxahexadecan-16-yl) boric acidGenerator
Chemical FormulaC33H69BO18
Average Molecular Mass764.710 g/mol
Monoisotopic Mass764.458 g/mol
CAS Registry Number106008-94-0
IUPAC Nametris(2,5,8,11,14-pentaoxahexadecan-16-yl) borate
Traditional Nametris(2,5,8,11,14-pentaoxahexadecan-16-yl) borate
SMILESCOCCOCCOCCOCCOCCOB(OCCOCCOCCOCCOCCOC)OCCOCCOCCOCCOCCOC
InChI IdentifierInChI=1S/C33H69BO18/c1-35-4-7-38-10-13-41-16-19-44-22-25-47-28-31-50-34(51-32-29-48-26-23-45-20-17-42-14-11-39-8-5-36-2)52-33-30-49-27-24-46-21-18-43-15-12-40-9-6-37-3/h4-33H2,1-3H3
InChI KeySZFXLVWXFDHTLT-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic oxoanionic compounds. These are organic compounds containing an oxoanion.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganic oxoanionic compounds
Sub ClassNot Available
Direct ParentOrganic oxoanionic compounds
Alternative Parents
Substituents
  • Organic borate
  • Organic metalloid salt
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organic salt
  • 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 Solubility0.029 g/LALOGPS
logP-0.3ALOGPS
logP-0.8ChemAxon
logS-4.4ALOGPS
pKa (Strongest Basic)-3.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area166.14 ŲChemAxon
Rotatable Bond Count48ChemAxon
Refractivity186.79 m³·mol⁻¹ChemAxon
Polarizability91.76 ųChemAxon
Number of Rings0ChemAxon
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, Positivesplash10-014i-0220032900-d27deb8ed72d9a17e5e9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-05n0-4690086400-3e1fd4efacea6aec0d52Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4j-7510049100-df004fafd31743b9a85eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-1220052900-21a6a6e5dd73cd669f90Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-2490073300-be23abbdeda9f384c459Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-084i-9622244400-03e749ffc14c2eefc4f6Spectrum
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 ID73556646
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available