Record Information
Version1.0
Creation Date2016-05-19 02:56:58 UTC
Update Date2016-10-28 10:03:22 UTC
Accession NumberCHEM009027
Identification
Common NameEntprol
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • Cosmetic Chemicals
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
Synonyms
ValueSource
Neutrol teKegg
1,1',1'',1'''-(ethylenedinitrilo)tetra-2-propanol monotosylateMeSH
QuadrolMeSH
N,N,N',n'-tetrakis(2-hydroxypropyl)ethylenediamineMeSH
Tetrahydroxypropyl ethylenediamineMeSH
1,1',1'',1'''-(ethylenedinitrilo)tetra-2-propanolMeSH
Chemical FormulaC14H32N2O4
Average Molecular Mass292.420 g/mol
Monoisotopic Mass292.236 g/mol
CAS Registry Number102-60-3
IUPAC Name1-({2-[bis(2-hydroxypropyl)amino]ethyl}(2-hydroxypropyl)amino)propan-2-ol
Traditional Namequadrol
SMILESCC(O)CN(CCN(CC(C)O)CC(C)O)CC(C)O
InChI IdentifierInChI=1S/C14H32N2O4/c1-11(17)7-15(8-12(2)18)5-6-16(9-13(3)19)10-14(4)20/h11-14,17-20H,5-10H2,1-4H3
InChI KeyNSOXQYCFHDMMGV-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
  • Secondary alcohol
  • 1,2-aminoalcohol
  • Organic oxygen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organooxygen compound
  • Alcohol
  • 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 Solubility79.4 g/LALOGPS
logP-0.66ALOGPS
logP-0.89ChemAxon
logS-0.57ALOGPS
pKa (Strongest Acidic)14.69ChemAxon
pKa (Strongest Basic)9.5ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area87.4 ŲChemAxon
Rotatable Bond Count11ChemAxon
Refractivity80.85 m³·mol⁻¹ChemAxon
Polarizability33.93 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, Positivesplash10-002f-0190000000-6c96dd9fc819d21381b3Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-08i3-1970000000-079abb85c5534820e96eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-066u-5960000000-7d1531040419dc5500bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0006-0090000000-461a04f8a88a481a6b98Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-000x-0290000000-828172cfbbc56aabbdcbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-05gi-7930000000-540c96efeab9b6c59ef8Spectrum
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 ID7615
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available