ContaminantDB: 3-Iodobenzylguanidine hemisulfate

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:19:36 UTC

Update Date

2016-11-09 01:15:49 UTC

Accession Number

CHEM018541

Identification

Common Name

3-Iodobenzylguanidine hemisulfate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
m-Iodobenzylguanidine hemisulfuric acid	Generator
m-Iodobenzylguanidine hemisulphate	Generator
m-Iodobenzylguanidine hemisulphuric acid	Generator
m-Iodobenzylguanidine	MeSH
(3-Iodo-(131I)benzyl)guanidine	MeSH
3 Iodobenzylguanidine	MeSH
m Iodobenzylguanidine	MeSH
125I labeled 3-iodobenzylguanidine	MeSH
3-Iodobenzylguanidine, 125I labeled	MeSH
Iobenguane (131I)	MeSH
MIBG	MeSH
3 Iodobenzylguanidine, 125I labeled	MeSH
123I labeled 3-iodobenzylguanidine	MeSH
3 Iodobenzylguanidine, 123I labeled	MeSH
3-Iodobenzylguanidine	MeSH
Iobenguane	MeSH
Meta iodobenzylguanidine	MeSH
Meta-iodobenzylguanidine	MeSH
3-Iodobenzylguanidine, 123I labeled	MeSH
Bis(N-[(3-iodophenyl)methyl]guanidine); sulfate	Generator
Bis(N-[(3-iodophenyl)methyl]guanidine); sulphate	Generator
Bis(N-[(3-iodophenyl)methyl]guanidine); sulphuric acid	Generator

Chemical Formula

C₁₆H₂₂I₂N₆O₄S

Average Molecular Mass

648.260 g/mol

Monoisotopic Mass

647.951 g/mol

CAS Registry Number

87862-25-7

IUPAC Name

bis(N-[(3-iodophenyl)methyl]guanidine); sulfuric acid

Traditional Name

bis(N-[(3-iodophenyl)methyl]guanidine); sulfuric acid

SMILES

OS(O)(=O)=O.NC(=N)NCC1=CC(I)=CC=C1.NC(=N)NCC1=CC(I)=CC=C1

InChI Identifier

InChI=1S/2C8H10IN3.H2O4S/c2*9-7-3-1-2-6(4-7)5-12-8(10)11;1-5(2,3)4/h2*1-4H,5H2,(H4,10,11,12);(H2,1,2,3,4)

InChI Key

XNACDNPGABUBFR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as iodobenzenes. These are aromatic compounds containing one or more iodine atoms attached to a benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Iodobenzenes

Alternative Parents

Substituents

Iodobenzene
Aryl halide
Aryl iodide
Organic sulfate salt
Organic sulfuric acid or derivatives
Guanidine
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Hydrocarbon derivative
Organic salt
Organonitrogen compound
Organoiodide
Organohalogen compound
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

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
Water Solubility	0.1 g/L	ALOGPS
logP	1.42	ALOGPS
logP	1.69	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Basic)	11.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	61.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.61 m³·mol⁻¹	ChemAxon
Polarizability	21.77 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000009000-282979f090231209c587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000009000-282979f090231209c587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0000009000-282979f090231209c587	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000009000-b807a41e070f994934c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0000009000-b807a41e070f994934c1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-0000009000-b807a41e070f994934c1	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

DBSALT002326

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

11957572

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

3-Iodobenzylguanidine hemisulfate (CHEM018541)

Structure for CHEM018541: 3-Iodobenzylguanidine hemisulfate