ContaminantDB: Ferbam

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

Record Information

Version

1.0

Creation Date

2016-05-19 01:47:21 UTC

Update Date

2016-11-09 01:09:21 UTC

Accession Number

CHEM004500

Identification

Common Name

Ferbam

Class

Small Molecule

Description

Not Available

Contaminant Sources

Clean Air Act Chemicals
HPV EPA Chemicals
IARC Carcinogens Group 3
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ferric dimethyldithiocarbamate	Kegg
Ferric dimethyldithiocarbamic acid	Generator
Iron(3+) ion tris((dimethylcarbamothioyl)sulphanide)	Generator
N,N-Dimethylcarbamodithioic acid;iron(3+)	Generator
Ferbam	MeSH
Ferbam 76	MeSH
Iron N,N-dimethyldithiocarbamate	MeSH

Chemical Formula

C₉H₁₈FeN₃S₆

Average Molecular Mass

416.470 g/mol

Monoisotopic Mass

415.917 g/mol

CAS Registry Number

14484-64-1

IUPAC Name

iron(3+) ion tris((dimethylcarbamothioyl)sulfanide)

Traditional Name

iron(3+) ion tris((dimethylcarbamothioyl)sulfanide)

SMILES

[Fe+3].CN(C)C([S-])=S.CN(C)C([S-])=S.CN(C)C([S-])=S

InChI Identifier

InChI=1S/3C3H7NS2.Fe/c3*1-4(2)3(5)6;/h3*1-2H3,(H,5,6);/q;;;+3/p-3

InChI Key

WHDGWKAJBYRJJL-UHFFFAOYSA-K

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organic transition metal salts. These are organic salt compounds containing a transition metal atom in its ionic form.

Kingdom

Organic compounds

Super Class

Organic salts

Class

Organic metal salts

Sub Class

Organic transition metal salts

Direct Parent

Organic transition metal salts

Alternative Parents

Substituents

Organic transition metal salt
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organosulfur compound
Organonitrogen compound
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

Dithiocarbamate fungicides (C11223 )

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	0.0091 g/L	ALOGPS
logP	2.95	ALOGPS
logP	1.29	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	2.01	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	36.26 m³·mol⁻¹	ChemAxon
Polarizability	12.33 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

Not Available

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

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

26710

Kegg Compound ID

C11223

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Ferbam (CHEM004500)

Structure for CHEM004500: Ferbam