ContaminantDB: 5-amino-2,4,6-triiodoisophthalic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:13:23 UTC

Update Date

2016-11-09 01:23:07 UTC

Accession Number

CHEM044420

Identification

Common Name

5-amino-2,4,6-triiodoisophthalic acid

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Value	Source
5-Amino-2,4,6-triiodobenzene-1,3-dicarboxylic acid	Generator

Chemical Formula

C₈H₂I₃NO₄

Average Molecular Mass

556.822 g/mol

Monoisotopic Mass

556.713 g/mol

CAS Registry Number

35453-19-1

IUPAC Name

5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

Traditional Name

5-amino-2,4,6-triiodobenzene-1,3-dicarboxylate

SMILES

NC1=C(I)C(C([O-])=O)=C(I)C(C([O-])=O)=C1I

InChI Identifier

InChI=1S/C8H4I3NO4/c9-3-1(7(13)14)4(10)6(12)5(11)2(3)8(15)16/h12H2,(H,13,14)(H,15,16)/p-2

InChI Key

JEZJSNULLBSYHV-UHFFFAOYSA-L

Chemical Taxonomy

Description

belongs to the class of organic compounds known as m-phthalic acid and derivatives. These are aromatic compounds containing a benzene ring bearing a carboxylic acid group at ring carbon atoms 1 and 2.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

M-phthalic acid and derivatives

Alternative Parents

Substituents

Meta_phthalic_acid
Halobenzoic acid
4-halobenzoic acid
2-halobenzoic acid
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Aminobenzoic acid or derivatives
Aminobenzoic acid
Benzoic acid
Aniline or substituted anilines
1-carboxy-2-haloaromatic compound
Benzoyl
Iodobenzene
Halobenzene
Dicarboxylic acid or derivatives
Aryl iodide
Aryl halide
Vinylogous halide
Amino acid
Amino acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organoiodide
Organohalogen compound
Amine
Organic anion
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	0.16 g/L	ALOGPS
logP	2.6	ALOGPS
logP	3.25	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	2.65	ChemAxon
pKa (Strongest Basic)	0.34	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	106.28 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	107.03 m³·mol⁻¹	ChemAxon
Polarizability	31.73 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

Not Available

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

Not Available

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

7364867

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

5-amino-2,4,6-triiodoisophthalic acid (CHEM044420)

Structure for CHEM044420: 5-amino-2,4,6-triiodoisophthalic acid