Titanium, bis[2-[bis(2-hydroxyethyl)amino-.kappa.N]ethanolato-.kappa.O]bis(2-propanolato)- (CHEM012046)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:48:53 UTC
Update Date2016-11-09 01:14:30 UTC
Accession NumberCHEM012046
Identification
Common NameTitanium, bis[2-[bis(2-hydroxyethyl)amino-.kappa.N]ethanolato-.kappa.O]bis(2-propanolato)-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Titanium(4+) ion bis(2-[bis(2-hydroxyethyl)amino]ethan-1-olic acid) bis(propan-2-olic acid)Generator
Chemical FormulaC18H42N2O8Ti
Average Molecular Mass462.407 g/mol
Monoisotopic Mass462.242 g/mol
CAS Registry Number36673-16-2
IUPAC Nametitanium(4+) ion bis(2-[bis(2-hydroxyethyl)amino]ethan-1-olate) bis(propan-2-olate)
Traditional Nametitanium(4+) ion bis(2-[bis(2-hydroxyethyl)amino]ethanolate) bis(propan-2-olate)
SMILES[Ti+4].CC(C)[O-].CC(C)[O-].OCCN(CCO)CC[O-].OCCN(CCO)CC[O-]
InChI IdentifierInChI=1S/2C6H14NO3.2C3H7O.Ti/c2*8-4-1-7(2-5-9)3-6-10;2*1-3(2)4;/h2*8-9H,1-6H2;2*3H,1-2H3;/q4*-1;+4
InChI KeyXAVMMNWPOYCFPU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as 1,2-aminoalcohols. These are organic compounds containing an alkyl chain with an amine group bound to the C1 atom and an alcohol group bound to the C2 atom.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct Parent1,2-aminoalcohols
Alternative Parents
Substituents
  • Tertiary aliphatic amine
  • Tertiary amine
  • 1,2-aminoalcohol
  • Organic transition metal salt
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organic zwitterion
  • Alkoxide
  • Primary alcohol
  • Organooxygen compound
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkNot Available
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 Solubility3.11 g/LALOGPS
logP0.57ALOGPS
logP-1.9ChemAxon
logS-2.2ALOGPS
pKa (Strongest Acidic)15.12ChemAxon
pKa (Strongest Basic)8.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity49.42 m³·mol⁻¹ChemAxon
Polarizability15.96 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
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 ID161919
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available