Record Information
Version1.0
Creation date2010-04-08 22:11:04 UTC
Update date2015-07-20 23:04:51 UTC
Primary IDFDB014094
Secondary Accession NumbersNot Available
Chemical Information
FooDB NameIron(II) fumarate
DescriptionIron(II) fumarate, also known as feostat or ferrum, belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups. Iron(II) fumarate is a weakly acidic compound (based on its pKa).
CAS Number141-01-5
Structure
Thumb
Synonyms
SynonymSource
FeostatKegg
FerrumKegg
Iron(II) fumaric acidGenerator
FersadayMeSH
PalaferMeSH
Rulofer NMeSH
IrconMeSH
FumarMeSH
FersamalMeSH
GalferMeSH
FerrocapMeSH
Nephro-ferMeSH
FervalMeSH
Ferrous fumaric acidGenerator
2-Butenedioic acid (2E)-, iron(2+) salt (1:1)biospider
2-Butenedioic acid (E)-, iron(2+) salt (1:1)biospider
Cpironbiospider
Ercoferrobiospider
Feranceebiospider
Ferotonbiospider
Ferrofumebiospider
Ferronatbiospider
Ferronebiospider
Ferrotempbiospider
Ferrous fumarate, JAN, USAN?db_source
Ferrum (TN)biospider
Fumaric acid, iron(2+) salt (1:1)biospider
Fumironbiospider
Iron fumaratedb_source
Iron(2+) fumaratebiospider
Iron(II) (E)-1,2-butenedioatedb_source
Tolerondb_source
Tolferainbiospider
Tolfrinicbiospider
Toliferbiospider
Predicted Properties
PropertyValueSource
Water Solubility13.1 g/LALOGPS
logP0.83ALOGPS
logP-0.041ChemAxon
logS-1.2ALOGPS
pKa (Strongest Acidic)3.55ChemAxon
Physiological Charge-2ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area80.26 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity46.28 m³·mol⁻¹ChemAxon
Polarizability8.65 ųChemAxon
Number of Rings0ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Chemical FormulaC4H2FeO4
IUPAC nameλ²-iron(2+) ion (2E)-but-2-enedioate
InChI IdentifierInChI=1S/C4H4O4.Fe/c5-3(6)1-2-4(7)8;/h1-2H,(H,5,6)(H,7,8);/q;+2/p-2/b2-1+;
InChI KeyPMVSDNDAUGGCCE-TYYBGVCCSA-L
Isomeric SMILES[Fe++].[O-]C(=O)\C=C\C([O-])=O
Average Molecular Weight169.901
Monoisotopic Molecular Weight169.930250685
Classification
Description Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassDicarboxylic acids and derivatives
Direct ParentDicarboxylic acids and derivatives
Alternative Parents
Substituents
  • Fatty acyl
  • Fatty acid
  • Unsaturated fatty acid
  • Dicarboxylic acid or derivatives
  • Carboxylic acid salt
  • Organic transition metal salt
  • Carboxylic acid
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic salt
  • Organooxygen compound
  • Carbonyl group
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Ontology
OntologyNo ontology term
Physico-Chemical Properties - Experimental
Physico-Chemical Properties - Experimental
PropertyValueReference
Physical stateNot Available
Physical DescriptionNot Available
Mass CompositionC 28.28%; H 1.19%; Fe 32.87%; O 37.67%DFC
Melting PointMp 280°DFC
Boiling PointNot Available
Experimental Water Solubility1.4 mg/mL at 25 oCMERCK INDEX (1996)
Experimental logPNot Available
Experimental pKaNot Available
Isoelectric pointNot Available
ChargeNot Available
Optical RotationNot Available
Spectroscopic UV DataNot Available
DensityNot Available
Refractive IndexNot Available
Spectra
Spectra
EI-MS/GC-MSNot Available
MS/MS
TypeDescriptionSplash KeyView
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00dj-9800000000-56598ae1954dc5e4150a2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00dj-9400000000-2ca3a81963eb1886542e2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0ufr-9000000000-a54c9a73a639b1dfcedb2019-02-22View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014j-9600000000-56bcae6f6dc4f200581e2019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014j-9300000000-f42ebef0c0bca120b6c72019-02-23View Spectrum
Predicted MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-2fa9c97aa61f8852d6a92019-02-23View Spectrum
NMRNot Available
ChemSpider IDNot Available
ChEMBL IDNot Available
KEGG Compound IDNot Available
Pubchem Compound ID6433164
Pubchem Substance IDNot Available
ChEBI IDNot Available
Phenol-Explorer IDNot Available
DrugBank IDNot Available
HMDB IDNot Available
CRC / DFC (Dictionary of Food Compounds) IDJNT80-U:JNT80-U
EAFUS ID1385
Dr. Duke IDNot Available
BIGG IDNot Available
KNApSAcK IDNot Available
HET IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
Flavornet IDNot Available
GoodScent IDNot Available
SuperScent IDNot Available
Wikipedia IDIron(II)_fumarate
Phenol-Explorer Metabolite IDNot Available
Duplicate IDSNot Available
Old DFC IDSNot Available
Associated Foods
FoodContent Range AverageReference
FoodReference
Biological Effects and Interactions
Health Effects / BioactivitiesNot Available
EnzymesNot Available
PathwaysNot Available
MetabolismNot Available
BiosynthesisNot Available
Organoleptic Properties
FlavoursNot Available
Files
MSDSNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
Content Reference