ContaminantDB: FERROUS CARBONATE

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-19 02:06:10 UTC

Update Date

2016-11-09 01:09:36 UTC

Accession Number

CHEM005753

Identification

Common Name

FERROUS CARBONATE

Class

Small Molecule

Description

A carbonate salt in which the counter-ion is iron in the +2 oxidation state.

Contaminant Sources

EAFUS Chemicals
FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ferrous monocarbonate	ChEBI
Iron carbonate	ChEBI
Iron II carbonate	ChEBI
Iron(II) carbonate	ChEBI
Iron(2+) carbonate	ChEBI
Siderite	ChEBI
Ferrous monocarbonic acid	Generator
Iron carbonic acid	Generator
Iron II carbonic acid	Generator
Iron(II) carbonic acid	Generator
Iron(2+) carbonic acid	Generator
Ferrous carbonic acid	Generator
Iron(II) carbonic acid (feco3)	Generator
FeCO3	MeSH

Chemical Formula

CFeO₃

Average Molecular Mass

115.854 g/mol

Monoisotopic Mass

115.920 g/mol

CAS Registry Number

563-71-3

IUPAC Name

λ²-iron(2+) ion carbonate

Traditional Name

λ²-iron(2+) ion carbonate

SMILES

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

InChI Identifier

InChI=1S/CH2O3.Fe/c2-1(3)4;/h(H2,2,3,4);/q;+2/p-2

InChI Key

RAQDACVRFCEPDA-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic carbonic acids. Organic carbonic acids are compounds comprising the carbonic acid functional group.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic carbonic acids and derivatives

Sub Class

Organic carbonic acids

Direct Parent

Organic carbonic acids

Alternative Parents

Substituents

Carbonate salt
Carbonic acid
Organic transition metal salt
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organic salt
Organooxygen compound
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

one-carbon compound (CHEBI:86235 )
carbonate salt (CHEBI:86235 )
iron molecular entity (CHEBI:86235 )
carbonate mineral (CHEBI:86235 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

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	75.1 g/L	ALOGPS
logP	0.42	ALOGPS
logP	0.25	ChemAxon
logS	-0.35	ALOGPS
pKa (Strongest Acidic)	6.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	63.19 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	31.17 m³·mol⁻¹	ChemAxon
Polarizability	3.52 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	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	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014l-8900000000-7026d1569e199bfe7399	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0900000000-481ee1f81843ac6922fb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1900000000-c5a155c3f743e1ce96f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2900000000-0cd626a658e40adce9bd	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB13698

HMDB ID

Not Available

FooDB ID

FDB013261

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Siderite

Chemspider ID

Not Available

ChEBI ID

86235

PubChem Compound ID

11248

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=22865064

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24790539

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25406864

4. https://www.ncbi.nlm.nih.gov/pubmed/?term=25898127

FERROUS CARBONATE (CHEM005753)

Structure for CHEM005753: FERROUS CARBONATE