Saccharated iron oxide (CED0009851)

Record Information

Version

1.0

Creation Date

2016-05-20 16:16:09 UTC

Update Date

2026-05-14 19:02:55 UTC

Accession Number

CHEM016137

Identification

Common Name

Saccharated iron oxide

Class

Small Molecule

Description

Saccharated iron oxide is a compound with the formula C12H22Fe2O14. Saccharated iron oxide belongs to the carbohydrates and carbohydrate conjugates, a subclass of organooxygen compounds within the organic compounds. With an average molecular weight of 501.98 g/mol, Saccharated iron oxide is a heavy molecule. This substance is found in or released from healthcare, pharmaceuticals, and veterinary products, specifically within antianemic preparations and unclassified therapeutic products. Recorded exposure routes for this compound include oral, intravitreal, and intravenous administration.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂Fe₂O₁₄

Average Molecular Mass

501.984 g/mol

Monoisotopic Mass

501.971 g/mol

CAS Registry Number

8047-67-4

IUPAC Name

diiron(3+) ion (2R,3R,4S,5S,6R)-2-{[(2S,3S,4S,5R)-3,4-dihydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol trioxidandiide

Traditional Name

diiron(3+) ion sucrose trioxidandiide

SMILES

[O--].[O--].[O--].[Fe+3].[Fe+3].[H][C@]1(CO)O[C@@](CO)(O[C@@]2([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]2([H])O)[C@@]([H])(O)[C@]1([H])O

InChI Identifier

InChI=1S/C12H22O11.2Fe.3O/c13-1-4-6(16)8(18)9(19)11(21-4)23-12(3-15)10(20)7(17)5(2-14)22-12;;;;;/h4-11,13-20H,1-3H2;;;;;/q;2*+3;3*-2/t4-,5-,6-,7-,8+,9-,10+,11-,12+;;;;;/m1...../s1

InChI Key

MSBRDSHNKSLACK-SWKHMZSWSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

C-glycosyl compound
Disaccharide
O-glycosyl compound
Ketal
Oxane
Tetrahydrofuran
Secondary alcohol
Acetal
Polyol
Organoheterocyclic compound
Organic transition metal salt
Oxacycle
Organic salt
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic zwitterion
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
Water Solubility	824 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-4.5	ChemAxon
logS	0.38	ALOGPS
pKa (Strongest Acidic)	11.84	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	30.98 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	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	splash10-0udi-0000090000-44606cae745ea26c75c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-44606cae745ea26c75c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-44606cae745ea26c75c9	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-387dc1d81738f7227134	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-387dc1d81738f7227134	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000090000-387dc1d81738f7227134	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
409	Unclassified therapeutic products	Healthcare, pharmaceuticals & veterinary products	Not Available

Pathways

0 pathways

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	Type 1 fimbrin D-mannose specific adhesin	P08191	Escherichia coli K-12	Predicted (SEA)	0.700643
Click to view 3D structure	Lectin	B4EH87	Burkholderia cenocepacia (strain ATCC BAA-245 / DSM 16553 / LMG 16656/ NCTC 13227 / J2315 / CF5610) (Burkholderia cepacia (strain J2315))	Predicted (SEA)	0.700643
Click to view 3D structure	PA-I galactophilic lectin	Q05097	Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG12228)	Predicted (SEA)	1.01204
Click to view 3D structure	Carbonic anhydrase 12	O43570	Humans	Predicted (SEA)	247.171
Click to view 3D structure	Carbonic anhydrase 7	P43166	Humans	Predicted (SEA)	203.731
Click to view 3D structure	Carbonic anhydrase 1	P00915	Humans	Predicted (SEA)	378.814
Click to view 3D structure	Endo-beta-N-acetylglucosaminidase	Q9ZB22	Arthrobacter protophormiae	Predicted (SEA)	1.32344
Click to view 3D structure	N-acetyllactosaminide alpha-1,3-galactosyltransferase	P50127	Sus scrofa	Predicted (SEA)	4.9045
Click to view 3D structure	Carbonic anhydrase 9	Q16790	Humans	Predicted (SEA)	570.868
Click to view 3D structure	Gap junction beta-2 protein	P29033	Humans	Predicted (SEA)	1.40129
Click to view 3D structure	Solute carrier family 28 member 3	Q9HAS3	Humans	Predicted (SEA)	21.2528
Click to view 3D structure	CD44 antigen	P16070	Humans	Predicted (SEA)	2.95827
Click to view 3D structure	CD44 antigen	P15379	Mus musculus	Predicted (SEA)	2.95827
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	946.647
Click to view 3D structure	Carbonic anhydrase 4	P22748	Humans	Predicted (SEA)	289.599
Click to view 3D structure	Oligo-1,6-glucosidase IMA1	P53051	Saccharomyces cerevisiae S288c	Predicted (SEA)	17.3604
Click to view 3D structure	Cytidine deaminase	P56389	Mus musculus	Predicted (SEA)	15.6477
Click to view 3D structure	Taste receptor type 2 member 16	Q9NYV7	Humans	Predicted (SEA)	2.56902
Click to view 3D structure	Peptidoglycan-N-acetylglucosamine deacetylase	Q8DP63	Streptococcus pneumoniae (strain ATCC BAA-255 / R6)	Predicted (SEA)	5.91654
Click to view 3D structure	Galectin-3	P17931	Humans	Predicted (SEA)	15.492
Click to view 3D structure	Beta-1,4-galactosyltransferase 1	P08037	Bos taurus	Predicted (SEA)	9.10836
Click to view 3D structure	Cytidine deaminase	P32320	Humans	Predicted (SEA)	15.1027
Click to view 3D structure	Sodium/glucose cotransporter 2	P31639	Humans	Predicted (SEA)	19.4623
Click to view 3D structure	Adenosine kinase	A5U4N0	Mycobacterium tuberculosis (strain ATCC 25177 / H37Ra)	Predicted (SEA)	35.7328
Click to view 3D structure	Adenosine receptor A1	P30542	Humans	Predicted (SEA)	791.026