ContaminantDB: Hematite (Fe2O3)

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

Record Information

Version

1.0

Creation Date

2016-05-19 03:13:07 UTC

Update Date

2016-11-09 01:14:06 UTC

Accession Number

CHEM009899

Identification

Common Name

Hematite (Fe2O3)

Class

Small Molecule

Description

Not Available

Contaminant Sources

HPV EPA Chemicals
IARC Carcinogens Group 3

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Colcothar	MeSH
Ferric oxide red	MeSH
Maghemite	MeSH
Red iron oxide	MeSH
Ferric oxide hydrate	MeSH
Ferric oxide monohydrate	MeSH
gamma-Ferric oxide	MeSH
Ferric oxide	MeSH
Lepidocrocite	MeSH
Hematite	MeSH
Iron oxide	MeSH

Chemical Formula

Fe₂O₃

Average Molecular Mass

159.688 g/mol

Monoisotopic Mass

159.855 g/mol

CAS Registry Number

1317-60-8

IUPAC Name

diiron(3+) ion trioxidandiide

Traditional Name

diiron(3+) ion trioxidandiide

SMILES

[O--].[O--].[O--].[Fe+3].[Fe+3]

InChI Identifier

InChI=1S/2Fe.3O/q2*+3;3*-2

InChI Key

LIKBJVNGSGBSGK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of inorganic compounds known as miscellaneous mixed metal/non-metals. These are inorganic compounds containing non-metal as well as metal atoms but not belonging to afore mentioned classes.

Kingdom

Inorganic compounds

Super Class

Mixed metal/non-metal compounds

Class

Miscellaneous mixed metal/non-metals

Sub Class

Not Available

Direct Parent

Miscellaneous mixed metal/non-metals

Alternative Parents

Inorganic salts

Substituents

Inorganic salt
Miscellaneous mixed metal/non-metal

Molecular Framework

Not Available

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

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)	15.7	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	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	splash10-03di-0900000000-8099367b97e5374285f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0900000000-8099367b97e5374285f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03di-0900000000-8099367b97e5374285f5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0900000000-8eb883df06a5b6831ead	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0900000000-8eb883df06a5b6831ead	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0900000000-8eb883df06a5b6831ead	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

Not Available

HMDB ID

HMDB0303407

FooDB ID

FDB013265

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

Not Available

Chemspider ID

14147

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Hematite (Fe2O3) (CHEM009899)

Structure for CHEM009899: Hematite (Fe2O3)