ContaminantDB: iobitridol

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:55:47 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045199

Identification

Common Name

iobitridol

Class

Small Molecule

Description

A benzenedicarboxamide compound having N-substituted carbamoyl groups at the 1- and 3-positions, iodo substituents at the 2-, 4- and 6-positions and a 3-hydroxy-2-(hydroxymethyl)propanimido at position 5.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
N,N'-bis(2,3-dihydroxypropyl)-5-(2-(hydroxymethyl)hydracrylamido)-2,4,6-triiodo-N,n'-dimethylisophthalamide	ChEBI
5-(3-Hydroxy-2-hydroxymethylpropionamido)-N,n'-dimethyl-N,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide	MeSH
Xenetix	MeSH
N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidate	Generator

Chemical Formula

C₂₀H₂₈I₃N₃O₉

Average Molecular Mass

835.169 g/mol

Monoisotopic Mass

834.896 g/mol

CAS Registry Number

136949-58-1

IUPAC Name

N-{3,5-bis[(2,3-dihydroxypropyl)(methyl)carbamoyl]-2,4,6-triiodophenyl}-3-hydroxy-2-(hydroxymethyl)propanimidic acid

Traditional Name

iobitridol

SMILES

CN(CC(O)CO)C(=O)C1=C(I)C(C(=O)N(C)CC(O)CO)=C(I)C(N=C(O)C(CO)CO)=C1I

InChI Identifier

InChI=1S/C20H28I3N3O9/c1-25(3-10(31)7-29)19(34)12-14(21)13(20(35)26(2)4-11(32)8-30)16(23)17(15(12)22)24-18(33)9(5-27)6-28/h9-11,27-32H,3-8H2,1-2H3,(H,24,33)

InChI Key

YLPBXIKWXNRACS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as 4-halobenzoic acids and derivatives. These are benzoic acids or derivatives carrying a halogen atom at the 4-position of the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

4-halobenzoic acids and derivatives

Alternative Parents

Substituents

4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzamide
Benzoyl
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Alcohol
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Primary alcohol
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:31701 )
benzenedicarboxamide (CHEBI:31701 )
hexol (CHEBI:31701 )

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	0.31 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-0.64	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	3.41	ChemAxon
pKa (Strongest Basic)	-0.77	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	194.59 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	156.77 m³·mol⁻¹	ChemAxon
Polarizability	61.72 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
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00lr-0000001930-8a8442d7b6ab18ff13e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0010004190-b1bf60e03ae2a0954784	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0001907000-fe9964ad86b4f06e4b66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udl-0025910000-f99bef04d2b15a84b61c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-02mu-0695000000-62aff53728c072b75c0d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0mbi-0941000000-f370ded530a0fb021596	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0w29-0920000000-2864a92f92a95eae6336	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000i-0010003190-4318fba3a915b5afb5e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0000906000-d07b5a9bc2d4a12aff88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0udi-0035910000-0e3b349bde4e05f98287	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0079-0797100000-2bd8fcb743a30f317917	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-022i-0940000000-3e41429ba1f6d9cd99b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-0w90-0920000000-ee3517d718393493f344	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-00lr-0000001930-6ebd6829b69d74f40d9c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0010003190-4318fba3a915b5afb5e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0001907000-fe9964ad86b4f06e4b66	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00lr-0000001930-64e1bd6723a538b642de	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-000i-0010004190-b1bf60e03ae2a0954784	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-00lr-0000001930-73110064bd34529e9489	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00kr-1100000590-c6941171010c3d3350b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0ku2-5200000920-8e60207d5b59329f9768	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-8200008900-965e5ba098d3267b189a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-0200000190-1b4eb345c32245ecc386	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0kur-4900000760-2a4e211cc14e221fde27	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-066u-9700001200-9d3bfd0de766d50fc000	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

DB12407

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

Iobitridol

Chemspider ID

Not Available

ChEBI ID

31701

PubChem Compound ID

65985

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=23341290

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24531005

3. https://www.ncbi.nlm.nih.gov/pubmed/?term=25238643

iobitridol (CHEM045199)

Structure for CHEM045199: iobitridol