Phosphonic acid, [[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis- (CHEM011939)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:47:07 UTC
Update Date2016-11-09 01:14:28 UTC
Accession NumberCHEM011939
Identification
Common NamePhosphonic acid, [[(phosphonomethyl)imino]bis[6,1-hexanediylnitrilobis(methylene)]]tetrakis-
ClassSmall Molecule
DescriptionNot Available
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
({[6-({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)hexyl](phosphonomethyl)amino}methyl)phosphonateGenerator
Chemical FormulaC17H44N3O15P5
Average Molecular Mass685.414 g/mol
Monoisotopic Mass685.146 g/mol
CAS Registry Number34690-00-1
IUPAC Name({[6-({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)hexyl](phosphonomethyl)amino}methyl)phosphonic acid
Traditional Name{[6-({6-[bis(phosphonomethyl)amino]hexyl}(phosphonomethyl)amino)hexyl](phosphonomethyl)amino}methylphosphonic acid
SMILESOP(O)(=O)CN(CCCCCCN(CP(O)(O)=O)CP(O)(O)=O)CCCCCCN(CP(O)(O)=O)CP(O)(O)=O
InChI IdentifierInChI=1S/C17H44N3O15P5/c21-36(22,23)13-18(9-5-1-3-7-11-19(14-37(24,25)26)15-38(27,28)29)10-6-2-4-8-12-20(16-39(30,31)32)17-40(33,34)35/h1-17H2,(H2,21,22,23)(H2,24,25,26)(H2,27,28,29)(H2,30,31,32)(H2,33,34,35)
InChI KeyYWMWZKYVGNWJPU-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as organic phosphonic acids. These are organic compounds containing phosphonic acid.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassOrganic phosphonic acids and derivatives
Sub ClassOrganic phosphonic acids
Direct ParentOrganic phosphonic acids
Alternative Parents
Substituents
  • Organophosphonic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organonitrogen 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 Solubility8.24 g/LALOGPS
logP0.08ALOGPS
logP-2.6ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)0.96ChemAxon
Physiological Charge-6ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area297.37 ŲChemAxon
Rotatable Bond Count24ChemAxon
Refractivity146.33 m³·mol⁻¹ChemAxon
Polarizability60.65 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, Positivesplash10-000i-0000019000-8eecdfc98c76f54da5f6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-01q3-6224498000-84f41c66d1bdd1322bcfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000b-0386910000-be5053d02bf2faed5a51Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-001i-2000019000-6bb500d28f382df97388Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00vl-8000198000-4b18f74a61d974b7c976Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004j-9000010000-4e75491efd97b37da970Spectrum
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 ID118717
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available