ContaminantDB: Diatrizoic acid

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

Record Information

Version

1.0

Creation Date

2016-05-22 04:47:33 UTC

Update Date

2016-11-09 01:15:42 UTC

Accession Number

CHEM017974

Identification

Common Name

Diatrizoic acid

Class

Small Molecule

Description

A member of the class of benzoic acids that is benzoic acid having iodo substituents at the 2-, 4- and 6-positions and acetamido substituents at the 3- and 5-positions. It is used, mainly as its N-methylglucamine and sodium salts, as an X-ray contrast medium in gastrointestinal studies, angiography, and urography.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2,4,6-Triiodo-3,5-diacetamidobenzoic acid	ChEBI
3,5-Bis(acetylamino)-2,4,6-triiodobenzoic acid	ChEBI
Acide amidotrizoique	ChEBI
Acidum amidotrizoicum	ChEBI
Acidum diacetylaminotrijodbenzoicum	ChEBI
Amidotrizoate	ChEBI
Amidotrizoic acid (anhydrous)	ChEBI
Diatrizoesaure	ChEBI
Diatrizoic acid	ChEBI
Diatrizoic acid (anhydrous)	ChEBI
Methalamic acid	ChEBI
Triombrin	ChEBI
Urografin acid	ChEBI
Urogranoic acid	ChEBI
Amidotrizoic acid	Kegg
2,4,6-Triiodo-3,5-diacetamidobenzoate	Generator
3,5-Bis(acetylamino)-2,4,6-triiodobenzoate	Generator
Amidotrizoate (anhydrous)	Generator
Diatrizoate (anhydrous)	Generator
Methalamate	Generator
Urogranoate	Generator
Diatriazoate	HMDB
Diatrizoate sodium salt	HMDB
Diatrizoic acid sodium salt	HMDB
Sodium amidotrizoate	HMDB
Sodium diatrizoate	HMDB
Amidotrezoate	HMDB
Diatrizoate, sodium-magnesium	HMDB
Urothrast	HMDB
Urotrast	HMDB
Hypaque	HMDB
Diatrizoate sodium	HMDB
Diatrizoate, sodium	HMDB
Hypaque 50	HMDB
Sodium-magnesium diatrizoate	HMDB
Diatrizoate	ChEBI

Chemical Formula

C₁₁H₉I₃N₂O₄

Average Molecular Mass

613.914 g/mol

Monoisotopic Mass

613.770 g/mol

CAS Registry Number

117-96-4

IUPAC Name

3,5-diacetamido-2,4,6-triiodobenzoic acid

Traditional Name

diatrizoate

SMILES

CC(=O)NC1=C(I)C(C(O)=O)=C(I)C(NC(C)=O)=C1I

InChI Identifier

InChI=1S/C11H9I3N2O4/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18/h1-2H3,(H,15,17)(H,16,18)(H,19,20)

InChI Key

YVPYQUNUQOZFHG-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as halobenzoic acids. These are benzoic acids carrying a halogen atom on the benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Halobenzoic acids

Alternative Parents

Substituents

Halobenzoic acid
4-halobenzoic acid
2-halobenzoic acid
4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Benzoic acid
Benzoyl
1-carboxy-2-haloaromatic compound
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Carboxylic acid
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic oxide
Organohalogen compound
Organoiodide
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

organoiodine compound (CHEBI:53691 )
acetamides (CHEBI:53691 )
benzoic acids (CHEBI:53691 )

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	0.11 g/L	ALOGPS
logP	2.27	ALOGPS
logP	2.89	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	2.17	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	95.5 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	103.13 m³·mol⁻¹	ChemAxon
Polarizability	38.43 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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dl-2000190000-1e1a0180629c7b977520	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00dl-7000049000-3612e2236d7d0fb6b1f7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS ("Diatrizoate,1TMS,#1" TMS) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-03di-0900000000-99b8784c2130ad614260	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0009000000-41980f595b357f23008b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0009000000-1577dcdfa6ca41fd47b9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03e9-0069000000-8d549556fd92c5af8607	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0291000000-fff2719e16023b6214af	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0980000000-babd1700c93e5136416d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000t-0930000000-b28e85bca3033f358799	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052b-1920000000-d7d537885b4316f3992e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0009000000-8d1e15522e91dc9d3243	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03e9-0069000000-e6815d5eef85411e6e7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0291000000-2032e83ba9286860a6dc	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-001i-0980000000-f7868434c5092c43628f	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-000t-0930000000-285b756b15a887efa1b6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-052e-0920000000-29b6aab602522eee1d69	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-ITFT , positive	splash10-03di-0009000000-cf3196e4c8cdf6f33e07	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-001i-0291000000-8df60ae70ca6442cef17	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-03di-0009000000-41980f595b357f23008b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-87773465a95c7c9582c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0009000000-1577dcdfa6ca41fd47b9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000029000-d1432154fa0a600981e5	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03k9-0000097000-8609063f82dfe7f94b03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-1000090000-f972ccbdaf519374a553	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03xr-0000095000-f0aa688e5108b5fe4104	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0229-0000094000-2f05e7ee617ec0d72113	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0udi-1000090000-986a25c2de253dd053a1	Spectrum