Ethanedioic acid, vanadium salt (CHEM010309)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-19 03:20:23 UTC
Update Date2016-11-09 01:14:10 UTC
Accession NumberCHEM010309
Identification
Common NameEthanedioic acid, vanadium salt
ClassSmall Molecule
Description
Contaminant Sources
  • HPV EPA Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
Ferro sanolKegg
Ferrous sulfuric acid glycineGenerator
Ferrous sulphate glycineGenerator
Ferrous sulphuric acid glycineGenerator
-iron(2+) ion sulfate bis(2-aminoacetate)Generator
-iron(2+) ion sulfuric acid bis(2-aminoacetic acid)Generator
-iron(2+) ion sulphate bis(2-aminoacetate)Generator
-iron(2+) ion sulphuric acid bis(2-aminoacetic acid)Generator
Chemical FormulaC4H10FeN2O8S
Average Molecular Mass302.041 g/mol
Monoisotopic Mass301.951 g/mol
CAS Registry Number14974-48-2
IUPAC Nameλ²-iron(2+) ion sulfuric acid bis(2-aminoacetate)
Traditional Nameλ²-iron(2+) ion sulfuric acid diglycinate
SMILES[Fe++].NCC([O-])=O.NCC([O-])=O.OS(O)(=O)=O
InChI IdentifierInChI=1S/2C2H5NO2.Fe.H2O4S/c2*3-1-2(4)5;;1-5(2,3)4/h2*1,3H2,(H,4,5);;(H2,1,2,3,4)/q;;+2;/p-2
InChI KeyYJYOLOWXCPIBSY-UHFFFAOYSA-L
Chemical Taxonomy
Description belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids
Alternative Parents
Substituents
  • Alpha-amino acid
  • Organic sulfate salt
  • Organic sulfuric acid or derivatives
  • Carboxylic acid salt
  • Amino acid
  • Carboxylic acid
  • Monocarboxylic acid or derivatives
  • Organic transition metal salt
  • Organic nitrogen compound
  • Organic salt
  • Organic zwitterion
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Primary aliphatic amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Amine
  • 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 Solubility211 g/LALOGPS
logP-1.5ALOGPS
logP-3.4ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)2.31ChemAxon
pKa (Strongest Basic)9.24ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.15 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity26.84 m³·mol⁻¹ChemAxon
Polarizability6.25 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 IDDBSALT000081
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 ID167159
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available