ContaminantDB: Iothalamate sodium

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

Record Information

Version

1.0

Creation Date

2016-05-22 07:18:37 UTC

Update Date

2016-11-09 01:16:14 UTC

Accession Number

CHEM020667

Identification

Common Name

Iothalamate sodium

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Sodium iotalamate	Kegg
Conray 400	Kegg
Sodium iotalamic acid	Generator
Sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidic acid	Generator
Iothalamate sodium	KEGG
Iothalamic acid sodium	Generator
Sodium;3-acetamido-2,4,6-triiodo-5-(methylcarbamoyl)benzoic acid	Generator
Iothalamic acid, monosilver (1+) salt	MeSH
Acid, methalamic	MeSH
Iodothalamate	MeSH
Iothalamic acid	MeSH
Iothalamic acid, monosodium salt	MeSH
Methalamic acid	MeSH
Acid, iothalamic	MeSH
angio Conray	MeSH
AngioConray	MeSH
Conray 420	MeSH
Iothalamic acid, calcium (2:1) salt	MeSH
angio-Conray	MeSH
Iothalamate, sodium	MeSH
Acid, iotalamic	MeSH
Lopamidol	MeSH
Iotalamic acid	MeSH
Iothalamate	MeSH
Iothalamic acid, monosodium salt, dimer	MeSH
Sodium iothalamate	MeSH
Sodium iotalamate injection	KEGG
Sodium iotalamic acid injection	Generator

Chemical Formula

C₁₁H₈I₃N₂NaO₄

Average Molecular Mass

635.898 g/mol

Monoisotopic Mass

635.752 g/mol

CAS Registry Number

1225-20-3

IUPAC Name

sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidate

Traditional Name

sodium N-[3-carboxy-2,4,6-triiodo-5-(methyl-C-hydroxycarbonimidoyl)phenyl]ethanecarboximidate

SMILES

[Na+].CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N=C(C)[O-])=C1I

InChI Identifier

InChI=1S/C11H9I3N2O4.Na/c1-3(17)16-9-7(13)4(10(18)15-2)6(12)5(8(9)14)11(19)20;/h1-2H3,(H,15,18)(H,16,17)(H,19,20);/q;+1/p-1

InChI Key

WCIMWHNSWLLELS-UHFFFAOYSA-M

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Tetrahydroisoquinolines

Sub Class

Not Available

Direct Parent

Tetrahydroisoquinolines

Alternative Parents

Substituents

Tetrahydroisoquinoline
3-piperidinecarboxamide
Piperidinecarboxamide
Anisole
Alkyl aryl ether
Aralkylamine
Benzenoid
Piperidine
Tertiary carboxylic acid amide
Amino acid or derivatives
Tertiary aliphatic amine
Carboxamide group
Tertiary amine
Carboxylic acid ester
Azacycle
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organic nitrogen compound
Amine
Hydrochloride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

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	0.027 g/L	ALOGPS
logP	2.71	ALOGPS
logP	3.36	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	3.46	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	105.31 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	114.07 m³·mol⁻¹	ChemAxon
Polarizability	38.75 Å³	ChemAxon
Number of Rings	1	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	splash10-015a-0000093000-a7307e6a45b8438dbc78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-0000092000-e2a31bc5de3b945296b3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-4000090000-8ce653695ab01be36aa4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lu-0000095000-50bb85633b967ebe0158	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0536-4000094000-a04a65c0070d69e86895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000080000-e811d988f0bb0f6821a8	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

DBSALT001421

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

14663

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

Iothalamate sodium (CHEM020667)

Structure for CHEM020667: Iothalamate sodium