FERROUS FUMARATE (CED0006872)

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:11 UTC

Update Date

2026-05-14 19:42:29 UTC

Accession Number

CHEM005755

Identification

Common Name

FERROUS FUMARATE

Class

Small Molecule

Description

Ferrous fumarate is a compound with the formula C4H2FeO4 and an average molecular weight of 169.90 g/mol. FERROUS FUMARATE belongs to the dicarboxylic acids and derivatives, a subclass of carboxylic acids and derivatives within the organic compounds. Industrially, the substance is utilized as a softener and conditioner, as well as a flavouring and nutrient. In the field of healthcare, pharmaceuticals, and veterinary products, it is used in antianemic preparations. The compound is found in or released from 37 recorded sources. These include electrical and electronic equipment such as amplifiers, antennas, auxiliary devices, coils, and communication cables or conductors. Within building and construction, it is associated with fencing, floors, ladders, roofs, stairs, and ramps. In the context of food, food processing, and cookware, it is linked to the processing of fish and the preparation of wort and vinegar. Additionally, it is found in household cleaning and consumer products, specifically pipe accessories, soap dispensers, and tobacco pipes. Recorded routes of exposure include oral and cutaneous. Ferrous fumarate interacts with 13 recorded protein targets. These include the transferrin receptor protein 1 (TFRC), egl nine homolog 1 (EGLN1), histone deacetylase 8 (HDAC8), and alpha-hemoglobin-stabilizing protein (AHSP), along with 9 other proteins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Feostat	Kegg
Ferrum	Kegg
Iron(II) fumaric acid	Generator
Ircon	MeSH
Nephro-fer	MeSH
Fersaday	MeSH
Ferval	MeSH
Ferrocap	MeSH
Fersamal	MeSH
Galfer	MeSH
Fumar	MeSH
Palafer	MeSH
Rulofer N	MeSH
Ferrous fumaric acid	Generator

Chemical Formula

C₄H₂FeO₄

Average Molecular Mass

169.901 g/mol

Monoisotopic Mass

169.930 g/mol

CAS Registry Number

141-01-5

IUPAC Name

λ²-iron(2+) ion (2E)-but-2-enedioate

Traditional Name

λ²-iron(2+) ion fumarate

SMILES

[Fe++].[O-]C(=O)\C=C\C([O-])=O

InChI Identifier

InChI=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 Key

PMVSDNDAUGGCCE-TYYBGVCCSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic 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 Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	13.1 g/L	ALOGPS
logP	0.83	ALOGPS
logP	-0.041	ChemAxon
logS	-1.2	ALOGPS
pKa (Strongest Acidic)	3.55	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	80.26 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	46.28 m³·mol⁻¹	ChemAxon
Polarizability	8.65 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9800000000-56598ae1954dc5e4150a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-00dj-9400000000-2ca3a81963eb1886542e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ufr-9000000000-a54c9a73a639b1dfcedb	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9600000000-56bcae6f6dc4f200581e	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-014j-9300000000-f42ebef0c0bca120b6c7	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0gb9-9000000000-2fa9c97aa61f8852d6a9	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
276	Antianemic preparations	Healthcare, pharmaceuticals & veterinary products	Not Available
496	Fencing	Building & Construction	Not Available
497	Floors	Building & Construction	Not Available
498	Ladders	Building & Construction	Not Available
499	Roofs	Building & Construction	Not Available
500	Stairs And Ramps	Building & Construction	Not Available
502	Sunshades Awnings Or Outside Screens	Building & Construction	Not Available
503	Tents Or Canopies	Building & Construction	Not Available
505	Amplifiers	Electrical & Electronic Equipment	Not Available
506	Antennas	Electrical & Electronic Equipment	Not Available
507	Auxiliary Devices	Electrical & Electronic Equipment	Not Available
508	Coils	Electrical & Electronic Equipment	Not Available
510	Communication Cables Or Conductors	Electrical & Electronic Equipment	Not Available
512	Contacts	Electrical & Electronic Equipment	Not Available
513	Cores Yokes Or Armatures	Electrical & Electronic Equipment	Not Available
515	Discharge Tubes With Liquid Pool Cathodes	Electrical & Electronic Equipment	Not Available
516	Electric Hearing Aids	Electrical & Electronic Equipment	Not Available
520	Emergency Protective Devices	Electrical & Electronic Equipment	Not Available
523	Gas Filled Discharge Tubes With Solid Cathode	Electrical & Electronic Equipment	Not Available
525	Line Transmission Systems	Electrical & Electronic Equipment	Not Available
526	Loudspeakers	Electrical & Electronic Equipment	Not Available
527	Magnets	Electrical & Electronic Equipment	Not Available
529	Power Cables	Electrical & Electronic Equipment	Not Available
531	Relays	Electrical & Electronic Equipment	Not Available
532	Selectors	Electrical & Electronic Equipment	Not Available
533	Sparking Plugs	Electrical & Electronic Equipment	Not Available
535	Superconducting Magnets And Superconducting Coils	Electrical & Electronic Equipment	Not Available
536	Superconductive Or Hyperconductive Conductors Cables Or Transmission Lines	Electrical & Electronic Equipment	Not Available
538	Thin Magnetic Films	Electrical & Electronic Equipment	Not Available
539	Video Games	Electrical & Electronic Equipment	Not Available
540	X Ray Tubes	Electrical & Electronic Equipment	Not Available
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
551	Processing Fish	Food, food processing & cookware	Not Available
562	Pipe Accessories	Household cleaning & consumer products	Not Available
564	Soap Dispensers	Household cleaning & consumer products	Not Available
566	Tobacco Pipes	Household cleaning & consumer products	Not Available
578	Making Cigars	Industrial manufacturing & chemical processing	Not Available
579	Manufacture Of Iron Or Steel	Industrial manufacturing & chemical processing	Not Available
583	Anchoring Equipment	Marine, shipping & aquaculture	Not Available
584	Buoys	Marine, shipping & aquaculture	Not Available
589	Life Buoys	Marine, shipping & aquaculture	Not Available
592	Marine Propulsion Or Steering	Marine, shipping & aquaculture	Not Available
598	Fertiliser Distributors	Agriculture & land management	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available
628	See Saws	Recreation & sports surfaces	Not Available
639	Degreasing Leather	Textiles, leather & furnishings	Not Available
640	Embroidering And Tufting	Textiles, leather & furnishings	Not Available
647	Multicolour Dyeing	Textiles, leather & furnishings	Not Available
649	Pins Clothes	Textiles, leather & furnishings	Not Available
651	Purses Money Bags Wallets	Textiles, leather & furnishings	Not Available
653	Sewing	Textiles, leather & furnishings	Not Available
655	Slide Fasteners	Textiles, leather & furnishings	Not Available
661	Umbrellas	Textiles, leather & furnishings	Not Available

Pathways

2 pathways

Ferrous fumarate Drug Metabolism

Ferrous fumarate Drug Metabolism Action Pathway

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	4470.1
Click to view 3D structure	3-isopropylmalate dehydrogenase	Q5SIY4	Thermus thermophilus	Predicted (SEA)	0.622794
Click to view 3D structure	Sortase A	Q8CM62	Streptococcus mutans	Predicted (SEA)	230.979
Click to view 3D structure	Nuclear factor erythroid 2-related factor 2	Q16236	Humans	Predicted (SEA)	693.481
Click to view 3D structure	Tissue factor	P13726	Humans	Predicted (SEA)	1424.33
Click to view 3D structure	Alpha carbonic anhydrase	B5SU02	Stylophora pistillata	Predicted (SEA)	961.516
Click to view 3D structure	Amine oxidase [flavin-containing] B	P27338	Humans	Predicted (SEA)	7005.03
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	6961.98
Click to view 3D structure	Free fatty acid receptor 3	B2GV46	Rattus norvegicus	Predicted (SEA)	12.3002
Click to view 3D structure	11-beta-hydroxysteroid dehydrogenase 1	P16232	Rattus norvegicus	Predicted (SEA)	2064.87
Click to view 3D structure	Aldo-keto reductase family 1 member B1	P15121	Humans	Predicted (SEA)	4931.83
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	7394.66
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	7103.2
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46952	Humans	Predicted (SEA)	182.712
Click to view 3D structure	3-hydroxyanthranilate 3,4-dioxygenase	P46953	Rattus norvegicus	Predicted (SEA)	182.712
Click to view 3D structure	Transcription factor EB	P19484	Humans	Predicted (SEA)	920.801
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	6883.66
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	6357.17
Click to view 3D structure	Carbonic anhydrase 6	P23280	Humans	Predicted (SEA)	6468.34
Click to view 3D structure	Carbonic anhydrase 5A, mitochondrial	P35218	Humans	Predicted (SEA)	6540.04
Click to view 3D structure	Carbonic anhydrase 5B, mitochondrial	Q9Y2D0	Humans	Predicted (SEA)	6292.55
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	7011.18
Click to view 3D structure	Cytochrome P450 1B1	Q16678	Humans	Predicted (SEA)	4841.44
Click to view 3D structure	Fumarate hydratase, mitochondrial	P10173	Sus scrofa	Predicted (SEA)	8.79696
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	7767.25