ContaminantDB: 3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic acid

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:42:40 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043216

Identification

Common Name

3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic acid

Class

Small Molecule

Description

Not Available

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Amino-5-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoate	Generator

Chemical Formula

C₁₀H₉I₃N₂O₄

Average Molecular Mass

601.905 g/mol

Monoisotopic Mass

601.770 g/mol

CAS Registry Number

22871-58-5

IUPAC Name

3-amino-5-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid

Traditional Name

3-amino-5-[(2-hydroxyethyl)-C-hydroxycarbonimidoyl]-2,4,6-triiodobenzoic acid

SMILES

NC1=C(I)C(C(O)=NCCO)=C(I)C(C(O)=O)=C1I

InChI Identifier

InChI=1S/C10H9I3N2O4/c11-5-3(9(17)15-1-2-16)6(12)8(14)7(13)4(5)10(18)19/h16H,1-2,14H2,(H,15,17)(H,18,19)

InChI Key

WGLWRCXOMJLZME-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzoic acids

Alternative Parents

Substituents

Aminobenzamide
Aminobenzoic acid
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
2-halobenzoic acid
4-halobenzoic acid
Halobenzoic acid
Benzamide
Benzoic acid
Aniline or substituted anilines
Benzoyl
1-carboxy-2-haloaromatic compound
N-acylethanolamine
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Amino acid or derivatives
Amino acid
Secondary carboxylic acid amide
Carboxamide group
Alkanolamine
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboxylic acid
Primary amine
Organic oxide
Organopnictogen compound
Organohalogen compound
Organoiodide
Alcohol
Hydrocarbon derivative
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Primary alcohol
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	0.19 g/L	ALOGPS
logP	1.68	ALOGPS
logP	2.44	ChemAxon
logS	-3.5	ALOGPS
pKa (Strongest Acidic)	3.08	ChemAxon
pKa (Strongest Basic)	2.07	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.14 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	98.89 m³·mol⁻¹	ChemAxon
Polarizability	38.63 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	splash10-0f89-2000094000-a5fa1bb06275fdde8294	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01po-5000091000-684eb44932656f27b3c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0007-9000680000-8934ebbf83af158b9fc1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0zfr-0000095000-d2be9ad69ba37491d349	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0ue9-4000094000-21c38c573fdd11921d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-9000340000-b6b2892044551344c77d	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

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

19777538

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-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic acid (CHEM043216)

Structure for CHEM043216: 3-amino-5-[[(2-hydroxyethyl)amino]carbonyl]-2,4,6-triiodo-benzoic acid