ContaminantDB: iotrolan

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:55:50 UTC

Update Date

2016-11-09 01:23:18 UTC

Accession Number

CHEM045200

Identification

Common Name

iotrolan

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
Isovist 300	Kegg
2,4,6-Triiodo-5-{n-methyl-2-[methyl({2,4,6-triiodo-3,5-bis[(1,3,4-trihydroxybutan-2-yl)-C-hydroxycarbonimidoyl]phenyl})carbamoyl]acetamido}-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboximidate	Generator
Schering brand OF iotrolan	MeSH
Berlex brand OF iotrolan	MeSH
Isovist	MeSH
Iotrol	MeSH
Osmovist	MeSH

Chemical Formula

C₃₇H₄₈I₆N₆O₁₈

Average Molecular Mass

1626.242 g/mol

Monoisotopic Mass

1625.729 g/mol

CAS Registry Number

79770-24-4

IUPAC Name

2,4,6-triiodo-5-{N-methyl-2-[methyl({2,4,6-triiodo-3,5-bis[(1,3,4-trihydroxybutan-2-yl)-C-hydroxycarbonimidoyl]phenyl})carbamoyl]acetamido}-N1,N3-bis(1,3,4-trihydroxybutan-2-yl)benzene-1,3-dicarboximidic acid

Traditional Name

isovist

SMILES

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

InChI Identifier

InChI=1S/C37H48I6N6O18/c1-48(32-28(40)22(34(64)44-12(4-50)16(58)8-54)26(38)23(29(32)41)35(65)45-13(5-51)17(59)9-55)20(62)3-21(63)49(2)33-30(42)24(36(66)46-14(6-52)18(60)10-56)27(39)25(31(33)43)37(67)47-15(7-53)19(61)11-57/h12-19,50-61H,3-11H2,1-2H3,(H,44,64)(H,45,65)(H,46,66)(H,47,67)

InChI Key

XUHXFSYUBXNTHU-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Acylaminobenzoic acid and derivatives

Alternative Parents

Substituents

Acylaminobenzoic acid or derivatives
2-halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
Halobenzoic acid or derivatives
Benzamide
Anilide
Benzoyl
Iodobenzene
Halobenzene
Aryl halide
Aryl iodide
1,3-dicarbonyl compound
Tertiary carboxylic acid amide
Vinylogous halide
Secondary carboxylic acid amide
Carboxamide group
Secondary alcohol
Carboxylic acid derivative
Polyol
Organoiodide
Organohalogen compound
Primary alcohol
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
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	-2.1	ALOGPS
logP	-0.39	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	5.34	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	413.74 Å²	ChemAxon
Rotatable Bond Count	24	ChemAxon
Refractivity	292.81 m³·mol⁻¹	ChemAxon
Polarizability	115.68 Å³	ChemAxon
Number of Rings	2	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	splash10-056r-0100019200-52f5b795d796a86e414a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0000291300-175d4c32f0f3451d69c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvi-1300249810-276f89c7db22cb2c50fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-022c-0000098000-40cfc10aa1936286bdfa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-08i3-0100094240-f34c34943ff08ea2c464	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06tf-8000392550-d9684b603d9eecaecc61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052f-0000097010-d08dceab2814148ba01f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0zfu-1200091000-706b6bc2dde33258e1af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4u-1809450000-03fedb6b586d926b6dd0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0m4k-0000191000-28b98f7c09a539c6a70a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004l-0000190000-175072351784a988da1c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0h93-1001970000-44951d04168c59efa82c	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

HMDB0253551

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

3607

ChEBI ID

Not Available

PubChem Compound ID

3738

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

iotrolan (CHEM045200)

Structure for CHEM045200: iotrolan