ContaminantDB: Sodium tyropanoate

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:56 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016930

Identification

Common Name

Sodium tyropanoate

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 tyropanoate	Kegg
Bilopaque	Kegg
Sodium tyropanoic acid	Generator
Sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidic acid	Generator
Tyropanoic acid sodium	Generator
Tyropanoate	MeSH
Tyropanoate, sodium	MeSH
Sodium, tyropanoate	MeSH

Chemical Formula

C₁₅H₁₇I₃NNaO₃

Average Molecular Mass

663.008 g/mol

Monoisotopic Mass

662.824 g/mol

CAS Registry Number

7246-21-1

IUPAC Name

sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidate

Traditional Name

sodium N-[3-(2-carboxy-2-ethylethyl)-2,4,6-triiodophenyl]butanecarboximidate

SMILES

[Na+].CCCC([O-])=NC1=C(I)C=C(I)C(CC(CC)C(O)=O)=C1I

InChI Identifier

InChI=1S/C15H18I3NO3.Na/c1-3-5-12(20)19-14-11(17)7-10(16)9(13(14)18)6-8(4-2)15(21)22;/h7-8H,3-6H2,1-2H3,(H,19,20)(H,21,22);/q;+1/p-1

InChI Key

KTVKGXZZBQCBGD-UHFFFAOYSA-M

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
Anilide
N-arylamide
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Monocyclic benzene moiety
Fatty amide
Fatty acyl
Benzenoid
Carboxamide group
Carboxylic acid salt
Secondary carboxylic acid amide
Organic metal halide
Carboxylic acid derivative
Carboxylic acid
Organic alkali metal salt
Monocarboxylic acid or derivatives
Carbonyl group
Organic sodium salt
Organopnictogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic oxide
Organic nitrogen compound
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Organic salt
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	0.002 g/L	ALOGPS
logP	4.65	ALOGPS
logP	6.94	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	2.44	ChemAxon
pKa (Strongest Basic)	-0.34	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.72 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	126.63 m³·mol⁻¹	ChemAxon
Polarizability	44.89 Å³	ChemAxon
Number of Rings	1	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2000059000-3028e4e18ee453fd6e89	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-01p6-6000194000-78b879e48c37a03a71e0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001l-9000110000-e94aadb3f0a3cd96656a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-9700088000-5f3fc20a3bb3fd5e2969	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ukc-7000094000-0a210f80313f42d0f6d2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4l-9000010000-05af207cd57b76f6a074	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

DBSALT001341

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

23676

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

Sodium tyropanoate (CHEM016930)

Structure for CHEM016930: Sodium tyropanoate