ContaminantDB: Iron carbonyl (Fe(CO)5), (TB-5-11)-

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:47:07 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004494

Identification

Common Name

Iron carbonyl (Fe(CO)5), (TB-5-11)-

Class

Small Molecule

Description

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
OSHA Hazardous Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[Fe(co)5]	ChEBI
Iron pentacarbonyl	ChEBI
Fe(co)5	MeSH
Carbonyl iron (fe(co)5)	MeSH
Carbonyl compounds, iron	MeSH
Iron carbonyl compounds	MeSH
Compounds, iron carbonyl	MeSH

Chemical Formula

C₅FeO₅

Average Molecular Mass

195.895 g/mol

Monoisotopic Mass

195.910 g/mol

CAS Registry Number

13463-40-6

IUPAC Name

pentakis(methanidylidyneoxidanium) iron

Traditional Name

pentakis(carbon monoxide) iron

SMILES

[Fe].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+].[C-]#[O+]

InChI Identifier

InChI=1S/5CO.Fe/c5*1-2;

InChI Key

FYOFOKCECDGJBF-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

iron coordination entity (CHEBI:30251 )
metal carbonyl (CHEBI:30251 )

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	6.37 g/L	ALOGPS
logP	-0.06	ALOGPS
logP	-4	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	15.19	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.23 m³·mol⁻¹	ChemAxon
Polarizability	1.94 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	splash10-0002-0900000000-ba04b281c6a4e06c9d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0900000000-ba04b281c6a4e06c9d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0900000000-ba04b281c6a4e06c9d88	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0900000000-2dc26f531511d271fa34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0900000000-2dc26f531511d271fa34	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0900000000-2dc26f531511d271fa34	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

Not Available

FooDB ID

Not Available

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

Iron pentacarbonyl

Chemspider ID

Not Available

ChEBI ID

30251

PubChem Compound ID

26040

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

Iron carbonyl (Fe(CO)5), (TB-5-11)- (CHEM004494)

Structure for CHEM004494: Iron carbonyl (Fe(CO)5), (TB-5-11)-