ContaminantDB: (R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:34 UTC

Update Date

2016-11-09 01:22:52 UTC

Accession Number

CHEM043169

Identification

Common Name

(R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide

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

Not Available

Chemical Formula

C₁₄H₁₈I₃N₃O₆

Average Molecular Mass

705.026 g/mol

Monoisotopic Mass

704.833 g/mol

CAS Registry Number

66108-89-2

IUPAC Name

5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboximidic acid

Traditional Name

5-amino-N1,N3-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboximidic acid

SMILES

NC1=C(I)C(C(O)=NCC(O)CO)=C(I)C(C(O)=NCC(O)CO)=C1I

InChI Identifier

InChI=1S/C14H18I3N3O6/c15-9-7(13(25)19-1-5(23)3-21)10(16)12(18)11(17)8(9)14(26)20-2-6(24)4-22/h5-6,21-24H,1-4,18H2,(H,19,25)(H,20,26)

InChI Key

KAEGSAWWVYMWIQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as aminobenzamides. These are organic compounds containing a benzamide moiety with an amine group attached to the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Aminobenzamides

Alternative Parents

Substituents

Aminobenzamide
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Benzoyl
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Amino acid or derivatives
Carboxamide group
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Organoiodide
Organohalogen compound
Organic nitrogen compound
Hydrocarbon derivative
Amine
Organic oxygen compound
Alcohol
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Primary amine
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	0.17 g/L	ALOGPS
logP	-1.2	ALOGPS
logP	1.08	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.88	ChemAxon
pKa (Strongest Basic)	2.57	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	172.12 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	124.35 m³·mol⁻¹	ChemAxon
Polarizability	48.95 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, Positive	splash10-0a4i-3000005900-cc82fcc683da1b2cda8d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-052f-9000016100-c51d28aa20d8803e4c4c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0597-9000182000-3cdc9d416eadbf6811c5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0udi-0000003900-feac7f289c92173ded3a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0v0c-4200019200-ee2d1e02dcd102064c73	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9100052000-6f3bcb70abb4260d7565	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

10395011

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

(R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide (CHEM043169)

Structure for CHEM043169: (R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide

(R,R)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide (CHEM043169)

Structure for CHEM043169: (R,R)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide