ContaminantDB: Magnetite

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:12:20 UTC

Update Date

2016-11-09 01:14:05 UTC

Accession Number

CHEM009856

Identification

Common Name

Magnetite

Class

Small Molecule

Description

Contaminant Sources

FooDB Chemicals
HMDB Contaminants - Urine
HPV EPA Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
FE (II) ion	ChEBI
Fe(II)	ChEBI
Fe2+	ChEBI
Fe(2+)	ChEBI
Ferrous ion	ChEBI
Iron ion(2+)	ChEBI
Iron(2+)	Kegg
Armco iron	HMDB
Carbonyl iron	HMDB
FE	HMDB
Ferrovac e	HMDB
Hematite	HMDB
Infed	HMDB
Limonite	HMDB
LOHA	HMDB
Magnetite	HMDB
Malleable iron	HMDB
Metopirone	HMDB
Metyrapone	HMDB
PZH2m	HMDB
PZHO	HMDB
Remko	HMDB
Suy-b 2	HMDB
Taconite	HMDB
Venofer	HMDB
Wrought iron	HMDB
Iron hydroxide (fe(OH)3)	MeSH, HMDB
Iron oxyhydroxide	MeSH, HMDB
Ferric hydroxide	MeSH, HMDB
Iron hydroxide (III)	MeSH, HMDB

Chemical Formula

Average Molecular Mass

55.845 g/mol

Monoisotopic Mass

55.935 g/mol

CAS Registry Number

1309-38-2

IUPAC Name

lambda2-iron(2+) ion

Traditional Name

lambda2-iron(2+) ion

SMILES

[Fe++]

InChI Identifier

InChI=1S/Fe/q+2

InChI Key

CWYNVVGOOAEACU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as homogeneous transition metal compounds. These are inorganic compounds containing only metal atoms,with the largest atom being a transition metal atom.

Kingdom

Inorganic compounds

Super Class

Homogeneous metal compounds

Class

Homogeneous transition metal compounds

Sub Class

Not Available

Direct Parent

Homogeneous transition metal compounds

Alternative Parents

Not Available

Substituents

Homogeneous transition metal

Molecular Framework

Not Available

External Descriptors

monoatomic dication (CHEBI:29033 )
divalent metal cation (CHEBI:29033 )
iron cation (CHEBI:29033 )
a cation (FE+2 )

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
logP	-0.77	ChemAxon
pKa (Strongest Acidic)	4.58	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	0 m³·mol⁻¹	ChemAxon
Polarizability	1.78 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9000000000-af3e7aec4f5bd9668683	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-9000000000-3335fec4c3184739b75e	Spectrum