Ferrous ascorbate (CED0000741)

Record Information

Version

1.0

Creation Date

2016-05-26 02:47:05 UTC

Update Date

2026-05-14 19:42:28 UTC

SynCED ID

CED0000741

Secondary Accession Numbers

CHEM031618

Identification

Common Name

Ferrous ascorbate

Class

Small Molecule

Description

Ferrous ascorbate is an organic compound with the chemical formula C6H8FeO6 and an average molecular weight of 231.97 g/mol. Ferrous ascorbate belongs to the furanones, a subclass of dihydrofurans within the organic compounds. Industrially, the substance is utilized as a nutrient and a flavouring agent. Within the sector of healthcare, pharmaceuticals, and veterinary products, ferrous ascorbate is found in antianemic preparations, with oral administration serving as the recorded route of exposure. The compound interacts with thirteen recorded protein targets, including the transferrin receptor protein 1 (TFRC), Egl nine homolog 1 (EGLN1), histone deacetylase 8 (HDAC8), and alpha-hemoglobin-stabilizing protein (AHSP), along with nine other proteins.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ferrous ascorbic acid	Generator

Chemical Formula

C₆H₈FeO₆

Average Molecular Mass

231.969 g/mol

Monoisotopic Mass

231.967 g/mol

CAS Registry Number

24808-52-4

IUPAC Name

λ²-iron(2+) ion 5-(1,2-dihydroxyethyl)-3,4-dihydroxy-2,5-dihydrofuran-2-one

Traditional Name

λ²-iron(2+) ion C-level

SMILES

[Fe++].OCC(O)C1OC(=O)C(O)=C1O

InChI Identifier

InChI=1S/C6H8O6.Fe/c7-1-2(8)5-3(9)4(10)6(11)12-5;/h2,5,7-10H,1H2;/q;+2

InChI Key

AJQVDIKNFUCFFB-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as butenolides. These are dihydrofurans with a carbonyl group at the C2 carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Dihydrofurans

Sub Class

Furanones

Direct Parent

Butenolides

Alternative Parents

Substituents

2-furanone
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
1,2-diol
Carboxylic acid ester
Enediol
Secondary alcohol
Lactone
Carboxylic acid derivative
Oxacycle
Organic transition metal salt
Monocarboxylic acid or derivatives
Organic oxygen compound
Alcohol
Organooxygen compound
Primary alcohol
Organic salt
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic cation
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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
logP	-1.9	ChemAxon
pKa (Strongest Acidic)	4.36	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	107.22 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	37.03 m³·mol⁻¹	ChemAxon
Polarizability	15.04 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Toxicity Values

Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000276	Antianemic preparations?Antianemic preparations are pharmaceutical formulations designed to treat anemia, commonly through the supplementation of iron, vitamin B12, or folic acid.	Healthcare, pharmaceuticals & veterinary products	Not Available
CEDs000511	Conductors Or Conductive Bodies Characterised By The Conductive Materials?Conductors, or conductive bodies, are materials that allow the flow of electrical current, typically made from metals such as copper, aluminum, or silver.	Electrical & Electronic Equipment	Not Available
CEDs000545	Food Preservation?Food preservation often involves the use of synthetic chemicals, such as preservatives, flavor enhancers, and color additives, to extend shelf life and enhance the sensory qualities of food products.	Food, food processing & cookware	Not Available
CEDs000611	Anti Perspirants Or Body Deoderants?Antiperspirants and body deodorants commonly contain synthetic chemicals such as aluminum compounds, parabens, and synthetic fragrances.	Personal care & cosmetics	Not Available
CEDs000679	Phosphatic Fertilisers?Phosphatic fertilizers are synthetic chemical products primarily composed of phosphorus, which is essential for plant growth.	Agriculture & land management	Not Available
CEDs000686	Clay Wares?Clay wares are ceramic products made from natural clay, often utilized in various construction applications such as tiles, bricks, and sanitary ware.	Building & Construction	Not Available
CEDs000739	Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.	Paper, pulp & fiber products	Not Available
CEDs000740	Paper?Paper production involves the processing of wood fibers and the use of various chemicals, which can lead to synthetic chemical contamination.	Paper, pulp & fiber products	Not Available
CEDs000744	Water, Wastewater, & Sewage Treatment?Water, wastewater, and sewage treatment processes are critical for managing and mitigating pollutants in water systems.	Wastewater, sanitation & biosolids	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Alpha-2B adrenergic receptor	P18089	Humans	Predicted (SEA)	Prediction Confidence Score 0.305 Applicability Domain 0.962 Statistical Significance 0.0248 Supporting Reference Compounds 340 E-value 193.222
Click to view 3D structure	Urease	P07374	Canavalia ensiformis	Predicted (SEA)	Prediction Confidence Score 0.259 Applicability Domain 0.962 Statistical Significance 9.70e-04 Supporting Reference Compounds 10 E-value 7.55137
Click to view 3D structure	NADH dehydrogenase [ubiquinone] 1 alpha subcomplex subunit 11	Q8HXG6	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0012 Supporting Reference Compounds 1 E-value 9.41976
Click to view 3D structure	M-phase inducer phosphatase 2	P30306	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.208 Applicability Domain 0.277 Low confidence Statistical Significance 0.0039 Supporting Reference Compounds 4 E-value 30.7504
Click to view 3D structure	Beta-lactamase SHV-55	Q4TVR4	Klebsiella pneumoniae	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.204 Low confidence Statistical Significance 2.20e-04 Supporting Reference Compounds 1 E-value 1.71268
Click to view 3D structure	Potassium channel subfamily K member 2	Q920B6	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.196 Applicability Domain 0.196 Low confidence Statistical Significance 0.0083 Supporting Reference Compounds 1 E-value 64.4592
Click to view 3D structure	Tyrosine-protein phosphatase non-receptor type 1	P18031	Humans	Predicted (SEA)	Prediction Confidence Score 0.192 Applicability Domain 0.277 Low confidence Statistical Significance 0.3836 Supporting Reference Compounds 197 E-value 2986.3
Click to view 3D structure	M-phase inducer phosphatase 2	P30305	Humans	Predicted (SEA)	Prediction Confidence Score 0.188 Applicability Domain 0.208 Low confidence Statistical Significance 0.1448 Supporting Reference Compounds 50 E-value 1127.26
Click to view 3D structure	Vitamin K epoxide reductase complex subunit 1	Q6TEK4	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.187 Applicability Domain 0.2 Low confidence Statistical Significance 0.02 Supporting Reference Compounds 2 E-value 155.854
Click to view 3D structure	Hemagglutinin-neuraminidase	Q06992	Human parainfluenza virus 1	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.2 Low confidence Statistical Significance 6.20e-04 Supporting Reference Compounds 3 E-value 4.82665
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	Prediction Confidence Score 0.186 Applicability Domain 0.204 Low confidence Statistical Significance 0.6877 Supporting Reference Compounds 407 E-value 5353.38
Click to view 3D structure	Carbonic anhydrase 13	Q9D6N1	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.185 Applicability Domain 0.204 Low confidence Statistical Significance 0.2246 Supporting Reference Compounds 70 E-value 1748.34
Click to view 3D structure	GIM-1 protein	Q704V1	Pseudomonas aeruginosa	Predicted (SEA)	Prediction Confidence Score 0.184 Applicability Domain 0.196 Low confidence Statistical Significance 0.034 Supporting Reference Compounds 2 E-value 264.454
Click to view 3D structure	Dual specificity protein phosphatase 3	P51452	Humans	Predicted (SEA)	Prediction Confidence Score 0.183 Applicability Domain 0.208 Low confidence Statistical Significance 0.5316 Supporting Reference Compounds 147 E-value 4138.46
Click to view 3D structure	Ceramide transfer protein	Q9Y5P4	Humans	Predicted (SEA)	Prediction Confidence Score 0.182 Applicability Domain 0.182 Low confidence Statistical Significance 0.0599 Supporting Reference Compounds 1 E-value 466.628
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	Prediction Confidence Score 0.181 Applicability Domain 0.204 Low confidence Statistical Significance 0.5777 Supporting Reference Compounds 193 E-value 4497.27
Click to view 3D structure	Mandelate racemase	P11444	Pseudomonas putida	Predicted (SEA)	Prediction Confidence Score 0.179 Applicability Domain 0.179 Low confidence Statistical Significance 0.0205 Supporting Reference Compounds 1 E-value 159.669
Click to view 3D structure	NAD(P)H dehydrogenase [quinone] 1	P05982	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.178 Low confidence Statistical Significance 0.0159 Supporting Reference Compounds 1 E-value 123.547
Click to view 3D structure	Carbonic anhydrase 14	Q9ULX7	Humans	Predicted (SEA)	Prediction Confidence Score 0.178 Applicability Domain 0.204 Low confidence Statistical Significance 0.5783 Supporting Reference Compounds 172 E-value 4501.79
Click to view 3D structure	Tyrosinase	O42713	Agaricus bisporus	Predicted (SEA)	Prediction Confidence Score 0.176 Applicability Domain 0.2 Low confidence Statistical Significance 0.0701 Supporting Reference Compounds 39 E-value 545.801
Click to view 3D structure	Neuraminidase	B4URF0	Influenza A virus	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.2 Low confidence Statistical Significance 0.1312 Supporting Reference Compounds 42 E-value 1021.54
Click to view 3D structure	Solute carrier organic anion transporter family member 1B1	Q9Y6L6	Humans	Predicted (SEA)	Prediction Confidence Score 0.175 Applicability Domain 0.177 Low confidence Statistical Significance 0.4978 Supporting Reference Compounds 82 E-value 3875.57
Click to view 3D structure	Neuraminidase	P03468	Influenza A virus (A/Puerto Rico/8/1934(H1N1))	Predicted (SEA)	Prediction Confidence Score 0.173 Applicability Domain 0.2 Low confidence Statistical Significance 0.1477 Supporting Reference Compounds 34 E-value 1149.91
Click to view 3D structure	Muscarinic receptor 4	Q8VH25	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.172 Low confidence Statistical Significance 0.0518 Supporting Reference Compounds 1 E-value 403.103
Click to view 3D structure	Sialidase-1	Q99519	Humans	Predicted (SEA)	Prediction Confidence Score 0.172 Applicability Domain 0.207 Low confidence Statistical Significance 0.004 Supporting Reference Compounds 4 E-value 30.984