ContaminantDB: Iopodic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:16:51 UTC

Update Date

2016-11-09 01:22:59 UTC

Accession Number

CHEM043795

Identification

Common Name

Iopodic acid

Class

Small Molecule

Description

Iopodic acid, also known by the name of ipodate, is classified as a cholecystographic agent formed by a weak organic acid that contains a tri-iodinated benzene ring with iodine at positions 2, 4 and 6. Due to its particular structure, it presents a high degree of lipid solubility and a radiopaque property. It was developed and filed to the FDA by the company BRACCO. This drug was approved on March 15, 1962 but it is nowadays discontinued from the FDA and Health Canada. On September 22, 1981, ipodate was submitted again by the company Schering AG but it is currently under an inactive status.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Iopodate	Generator
Bilimin	MeSH
Biloptin	MeSH
Calcium iopodate	MeSH
Calcium ipodate	MeSH
Iopodate, calcium	MeSH
Iopodate, sodium	MeSH
Ipodate	MeSH
Ipodate sodium	MeSH
Ipodate, calcium	MeSH
Ipodate, sodium	MeSH
Sodium iopodate	MeSH
Sodium ipodate	MeSH
Sodium, ipodate	MeSH
Solu biloptin	MeSH
Solu-biloptin	MeSH
SoluBiloptin	MeSH
IPODic acid	Generator
3-(3-(Dimethylaminomethylideneamino)-2,4,6-triiodophenyl)propanoic acid	MeSH

Chemical Formula

C₁₂H₁₃I₃N₂O₂

Average Molecular Mass

597.961 g/mol

Monoisotopic Mass

597.811 g/mol

CAS Registry Number

5587-89-3

IUPAC Name

3-(3-{[(dimethylamino)methylidene]amino}-2,4,6-triiodophenyl)propanoic acid

Traditional Name

ipodate sodium

SMILES

CN(C)C=NC1=C(I)C=C(I)C(CCC(O)=O)=C1I

InChI Identifier

InChI=1S/C12H13I3N2O2/c1-17(2)6-16-12-9(14)5-8(13)7(11(12)15)3-4-10(18)19/h5-6H,3-4H2,1-2H3,(H,18,19)

InChI Key

YQNFBOJPTAXAKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylpropanoic acids. Phenylpropanoic acids are compounds with a structure containing a benzene ring conjugated to a propanoic acid.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Phenylpropanoic acids

Sub Class

Not Available

Direct Parent

Phenylpropanoic acids

Alternative Parents

Substituents

3-phenylpropanoic-acid
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Benzenoid
Amidine
Formamidine
Carboxylic acid amidine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.0082 g/L	ALOGPS
logP	3.59	ALOGPS
logP	3.4	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	1.99	ChemAxon
pKa (Strongest Basic)	4.16	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.9 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	104.91 m³·mol⁻¹	ChemAxon
Polarizability	40.23 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0006-5000390000-eccbc114da6d18ce070d	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000t-1000090000-1f70749b250f93bc5102	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uea-1000090000-e2198af69c4a07ee15ed	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00di-9000200000-8321f45ba85e9f11719a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-3000090000-92c4512b9e18127d54e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-2000190000-02d2416662951d3eb1eb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0ab9-9000010000-b20cc912cfe4a0aa9a30	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0000090000-66e6479980a3e450cf0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000090000-ea42f1b0e5815320bdd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06xt-0000890000-bb30ecb03f89fc384a8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0000090000-5a8b13d592fa2fa61ddc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0uka-0100290000-1e4756de12c5125ee666	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-0900110000-3498632b3059142ae37c	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

DB09333

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

5241

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

Iopodic acid (CHEM043795)

Structure for CHEM043795: Iopodic acid