ContaminantDB: Deferoxamine mesylate

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:24:08 UTC

Update Date

2016-11-09 01:15:36 UTC

Accession Number

CHEM017496

Identification

Common Name

Deferoxamine mesylate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Deferoxamine b mesylate	ChEBI
Deferoxamine mesylate	ChEBI
Deferoxamine methanesulfonate	ChEBI
Desferal	ChEBI
Desferin	ChEBI
Desferrioxamine mesylate	ChEBI
Desferrioxamine methanesulfonate	ChEBI
Deferoxamine mesilate	Kegg
Deferoxamine b mesylic acid	Generator
Deferoxamine mesylic acid	Generator
Deferoxamine methanesulfonic acid	Generator
Deferoxamine methanesulphonate	Generator
Deferoxamine methanesulphonic acid	Generator
Desferrioxamine mesylic acid	Generator
Desferrioxamine methanesulfonic acid	Generator
Desferrioxamine methanesulphonate	Generator
Desferrioxamine methanesulphonic acid	Generator
Deferoxamine mesilic acid	Generator
Desferrioxamine b mesylic acid	Generator
Desferroxamine	MeSH
Deferoxamine b	MeSH
Desferioximine	MeSH
Mesylate, deferoxamine	MeSH
Desferrioxamine	MeSH
Desferrioxamine b	MeSH
Mesilate, deferoxamine	MeSH
Mesylate, desferrioxamine b	MeSH
Deferoxamine	MeSH
Deferrioxamine b	MeSH
Methanesulfonate, deferoxamine	MeSH
Deferoximine	MeSH
N-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-n'-(5-aminopentyl)-n'-hydroxybutanediamide;methanesulfonate	Generator
N-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-n'-(5-aminopentyl)-n'-hydroxybutanediamide;methanesulphonate	Generator
N-[5-[[4-[5-[Acetyl(hydroxy)amino]pentylamino]-4-oxobutanoyl]-hydroxyamino]pentyl]-n'-(5-aminopentyl)-n'-hydroxybutanediamide;methanesulphonic acid	Generator
b, Deferoxamine	MeSH
b, Desferrioxamine	MeSH
Desferrioxamine b mesylate	MeSH

Chemical Formula

C₂₆H₅₂N₆O₁₁S

Average Molecular Mass

656.790 g/mol

Monoisotopic Mass

656.341 g/mol

CAS Registry Number

138-14-7

IUPAC Name

3-[(5-aminopentyl)(hydroxy)carbamoyl]-N-[5-(N-hydroxy-3-{[5-(N-hydroxyacetamido)pentyl]-C-hydroxycarbonimidoyl}propanamido)pentyl]propanimidic acid; methanesulfonic acid

Traditional Name

deferoxamine; methanesulfonic acid

SMILES

CS(O)(=O)=O.CC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN=C(O)CCC(=O)N(O)CCCCCN

InChI Identifier

InChI=1S/C25H48N6O8.CH4O3S/c1-21(32)29(37)18-9-3-6-16-27-22(33)12-14-25(36)31(39)20-10-4-7-17-28-23(34)11-13-24(35)30(38)19-8-2-5-15-26;1-5(2,3)4/h37-39H,2-20,26H2,1H3,(H,27,33)(H,28,34);1H3,(H,2,3,4)

InChI Key

IDDIJAWJANBQLJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organosulfonic acids. Organosulfonic acids are compounds containing the sulfonic acid group, which has the general structure RS(=O)2OH (R is not a hydrogen atom).

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Organic sulfonic acids and derivatives

Sub Class

Organosulfonic acids and derivatives

Direct Parent

Organosulfonic acids

Alternative Parents

Substituents

Methanesulfonate
Organosulfonic acid
Sulfonyl
Acetohydroxamic acid
Acetamide
Alkanesulfonic acid
Amino acid or derivatives
Hydroxamic acid
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Amine
Primary amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Aliphatic acyclic compound

Molecular Framework

Not Available

External Descriptors

methanesulfonate salt (CHEBI:31460 )

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	0.053 g/L	ALOGPS
logP	1.39	ALOGPS
logP	-3.8	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	3.85	ChemAxon
pKa (Strongest Basic)	10.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	212.82 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	145.99 m³·mol⁻¹	ChemAxon
Polarizability	62.18 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0udl-3892100000-c0e0e3fa2efa7fb355e2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0udl-3892100000-c0e0e3fa2efa7fb355e2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0000009000-5aafa518dc15bc34ea45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-0000009000-5aafa518dc15bc34ea45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-0000009000-5aafa518dc15bc34ea45	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000009000-226a7f79a1e584fab26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0000009000-226a7f79a1e584fab26c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-0000009000-226a7f79a1e584fab26c	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

DBSALT000964

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

31460

PubChem Compound ID

62881

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

Deferoxamine mesylate (CHEM017496)

Structure for CHEM017496: Deferoxamine mesylate