Glycine, N-(carboxymethyl)-N-(phosphonomethyl)- (CHEM012985)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 04:05:33 UTC
Update Date2016-11-09 01:14:42 UTC
Accession NumberCHEM012985
Identification
Common NameGlycine, N-(carboxymethyl)-N-(phosphonomethyl)-
ClassSmall Molecule
DescriptionA tertiary amino compound that consists of iminodiacetic acid bearing an N-phosphonomethyl substituent.
Contaminant Sources
  • HPV EPA Chemicals
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
N-(Carboxymethyl)-N-(phosphonomethyl)glycineChEBI
Phosphonomethyliminodiacetic acidChEBI
PhosphonomethyliminodiacetateGenerator
N-(Phosphonomethyl)iminodiacetateGenerator
N-PIAMeSH
N-Phosphonomethyliminodiacetic acidMeSH
2-[Carboxymethyl(phosphonomethyl)amino]acetateGenerator
Chemical FormulaC5H10NO7P
Average Molecular Mass227.109 g/mol
Monoisotopic Mass227.019 g/mol
CAS Registry Number5994-61-6
IUPAC Name2-[(carboxymethyl)(phosphonomethyl)amino]acetic acid
Traditional Name[(carboxymethyl)(phosphonomethyl)amino]acetic acid
SMILESOC(=O)CN(CC(O)=O)CP(O)(O)=O
InChI IdentifierInChI=1S/C5H10NO7P/c7-4(8)1-6(2-5(9)10)3-14(11,12)13/h1-3H2,(H,7,8)(H,9,10)(H2,11,12,13)
InChI KeyAZIHIQIVLANVKD-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Dicarboxylic acid or derivatives
  • Organophosphonic acid derivative
  • Organophosphonic acid
  • Carboxylic acid
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organophosphorus compound
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
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
Water Solubility20.2 g/LALOGPS
logP-2.4ALOGPS
logP-2.4ChemAxon
logS-1ALOGPS
pKa (Strongest Acidic)0.52ChemAxon
pKa (Strongest Basic)1.83ChemAxon
Physiological Charge-3ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area135.37 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity42.73 m³·mol⁻¹ChemAxon
Polarizability17.58 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, Positivesplash10-004i-0090000000-6152ed377a9f28001520Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0059-4390000000-850a2ce59477752b43bfSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00s9-8900000000-a60ccf5bc6d372b2b9c7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-1390000000-5aea579eca01ecde0d8fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-8690000000-a40bf8b0d59299a678a5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-9000000000-f2dd51c53b957a98e759Spectrum
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 ID63485
PubChem Compound ID80092
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=18962615
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22043012
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=9057299