Record Information
Version1.0
Creation Date2016-05-19 02:50:37 UTC
Update Date2016-11-09 01:13:50 UTC
Accession NumberCHEM008695
Identification
Common NameMixed metal borate (generic)
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
[BO3](3-)ChEBI
BO3(3-)ChEBI
Borate ionChEBI
Trioxoborate(3-) ionChEBI
Trioxoborate(III) anionChEBI
boric acid IonGenerator
Trioxoboric acid(3-) ionGenerator
Trioxoboric acid(III) anionGenerator
boric acidGenerator
bateGenerator
bic acidGenerator
bate IonGenerator
bic acid IonGenerator
Trioxobate(3-) ionGenerator
Trioxobic acid(3-) ionGenerator
Trioxobate(III) anionGenerator
Trioxobic acid(III) anionGenerator
Chemical FormulaBO3
Average Molecular Mass58.809 g/mol
Monoisotopic Mass58.994 g/mol
CAS Registry Number251275
IUPAC Nameborate
Traditional Nameborate
SMILES[O-]B([O-])[O-]
InChI IdentifierInChI=1S/BO3/c2-1(3)4/q-3
InChI KeyBTBUEUYNUDRHOZ-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of inorganic compounds known as miscellaneous borates. These are inorganic compounds in which the largest metallic oxoanion is borate, to which either no atom or a non metal atom is bonded.
KingdomInorganic compounds
Super ClassMixed metal/non-metal compounds
ClassMiscellaneous mixed metal/non-metals
Sub ClassMiscellaneous metallic oxoanionic compounds
Direct ParentMiscellaneous borates
Alternative Parents
Substituents
  • Borate
  • Inorganic oxide
  • Inorganic salt
  • Inorganic metalloid salt
Molecular FrameworkNot Available
External Descriptors
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
logP-0.51ChemAxon
pKa (Strongest Acidic)8.7ChemAxon
pKa (Strongest Basic)-5.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area69.18 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity4.33 m³·mol⁻¹ChemAxon
Polarizability4.11 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-6700c51fc44ad3892ee1Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03di-9000000000-51dfd7a7cf565ee2063aSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-03di-9000000000-e23d69c4b296728d168bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4l-9000000000-e9bbeaf9b81262b50648Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0aor-9000000000-dbec120e04aada13f1aaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4i-9000000000-06162cd15332acd658abSpectrum
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 LinkBorate
Chemspider IDNot Available
ChEBI ID22908
PubChem Compound ID26574
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDECMDB20255
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available