(R,R)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide (CED0186079)

Record Information

Version

1.0

Creation Date

2016-06-03 10:39:34 UTC

Update Date

2026-08-19 06:23:54 UTC

SynCED ID

CED0186079

Secondary Accession Numbers

CHEM043169

Identification

Common Name

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

Class

Small Molecule

Description

(R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. With an average molecular weight of 705.03 g/mol, (R*,R*)-(±)-5-amino-N,N'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthaldiamide is a heavy molecule. Its chemical formula is C14H18I3N3O6. This compound has been found in or released from drinking water and water supply. The recorded exposure route for this substance is oral.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

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

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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	No	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	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-3000005900-cc82fcc683da1b2cda8d	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052f-9000016100-c51d28aa20d8803e4c4c	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0597-9000182000-3cdc9d416eadbf6811c5	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0udi-0000003900-feac7f289c92173ded3a	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0v0c-4200019200-ee2d1e02dcd102064c73	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0006-9100052000-6f3bcb70abb4260d7565	Not Available	View Spectrum

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
5713.0 Log mg/kg [3200:10000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000115	Drinking water?Drinking water can be a medium for synthetic chemical contamination, often originating from various industrial processes and agricultural practices.	Drinking water & water supply	Not Available

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Asc-type amino acid transporter 1	P63116	Rat	Predicted (SEA)	Prediction Confidence Score 0.189 Applicability Domain 0.189 Low confidence Statistical Significance 0.0022 Supporting Reference Compounds 2 E-value 16.9711
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 1	Q02750	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.182 Low confidence Statistical Significance 0.9724 Supporting Reference Compounds 391 E-value 7570.45
Click to view 3D structure	G protein-activated inward rectifier potassium channel 1	P48549	Humans	Predicted (SEA)	Prediction Confidence Score 0.158 Applicability Domain 0.158 Low confidence Statistical Significance 0.0272 Supporting Reference Compounds 1 E-value 211.672
Click to view 3D structure	Tyrosine 3-monooxygenase	P04177	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.157 Applicability Domain 0.157 Low confidence Statistical Significance 0.0641 Supporting Reference Compounds 1 E-value 498.858
Click to view 3D structure	Dual specificity mitogen-activated protein kinase kinase 2	P36507	Humans	Predicted (SEA)	Prediction Confidence Score 0.15 Applicability Domain 0.182 Low confidence Statistical Significance 0.9729 Supporting Reference Compounds 279 E-value 7574.03
Click to view 3D structure	Beta-2 adrenergic receptor	Q8K4Z4	Cavia porcellus	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.18 Low confidence Statistical Significance 0.7234 Supporting Reference Compounds 48 E-value 5631.46
Click to view 3D structure	Glutamate receptor 1	P42261	Humans	Predicted (SEA)	Prediction Confidence Score 0.14 Applicability Domain 0.148 Low confidence Statistical Significance 0.5432 Supporting Reference Compounds 37 E-value 4228.69
Click to view 3D structure	Glutamate receptor 4	P48058	Humans	Predicted (SEA)	Prediction Confidence Score 0.139 Applicability Domain 0.148 Low confidence Statistical Significance 0.2953 Supporting Reference Compounds 25 E-value 2299.28
Click to view 3D structure	Beta-2 adrenergic receptor	P07550	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.18 Low confidence Statistical Significance 0.9901 Supporting Reference Compounds 258 E-value 7707.7
Click to view 3D structure	Glutamate receptor 2	P42262	Humans	Predicted (SEA)	Prediction Confidence Score 0.138 Applicability Domain 0.148 Low confidence Statistical Significance 0.6957 Supporting Reference Compounds 41 E-value 5415.97
Click to view 3D structure	Glutamate receptor 3	P19492	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.148 Low confidence Statistical Significance 0.3473 Supporting Reference Compounds 30 E-value 2703.7
Click to view 3D structure	Beta-2 adrenergic receptor	Q28044	Bos taurus	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.18 Low confidence Statistical Significance 0.2397 Supporting Reference Compounds 16 E-value 1865.97
Click to view 3D structure	Carbonic anhydrase 2	P00918	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.167 Low confidence Statistical Significance 0.992 Supporting Reference Compounds 472 E-value 7722.72
Click to view 3D structure	Beta-1 adrenergic receptor	P08588	Humans	Predicted (SEA)	Prediction Confidence Score 0.137 Applicability Domain 0.18 Low confidence Statistical Significance 0.9862 Supporting Reference Compounds 180 E-value 7677.18
Click to view 3D structure	Glutamate receptor 2	P19491	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.148 Low confidence Statistical Significance 0.3282 Supporting Reference Compounds 34 E-value 2555.17
Click to view 3D structure	TyR1	H9TVJ1	Chilo suppressalis	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.136 Low confidence Statistical Significance 0.0332 Supporting Reference Compounds 1 E-value 258.304
Click to view 3D structure	Glutamate receptor ionotropic, kainate 5	Q16478	Humans	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.148 Low confidence Statistical Significance 0.1838 Supporting Reference Compounds 17 E-value 1430.71
Click to view 3D structure	Sodium channel protein type 11 subunit alpha	O88457	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.136 Applicability Domain 0.136 Low confidence Statistical Significance 9.60e-04 Supporting Reference Compounds 1 E-value 7.47353
Click to view 3D structure	Glutamate receptor 1	P19490	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.148 Low confidence Statistical Significance 0.4374 Supporting Reference Compounds 37 E-value 3405.05
Click to view 3D structure	Adenosine receptor A2a	P29274	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.216 Low confidence Statistical Significance 0.9917 Supporting Reference Compounds 303 E-value 7720.7
Click to view 3D structure	Proto-oncogene tyrosine-protein kinase Src	P12931	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.164 Low confidence Statistical Significance 0.9966 Supporting Reference Compounds 1158 E-value 7758.53
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9WUL5	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.138 Low confidence Statistical Significance 0.0398 Supporting Reference Compounds 2 E-value 309.762
Click to view 3D structure	Programmed cell death 1 ligand 2	Q9BQ51	Humans	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.138 Low confidence Statistical Significance 0.0398 Supporting Reference Compounds 2 E-value 309.762
Click to view 3D structure	Excitatory amino acid transporter 3	P51907	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.135 Applicability Domain 0.135 Low confidence Statistical Significance 0.0445 Supporting Reference Compounds 1 E-value 346.663
Click to view 3D structure	Glutamate receptor ionotropic, kainate 1	P22756	Rattus norvegicus	Predicted (SEA)	Prediction Confidence Score 0.133 Applicability Domain 0.148 Low confidence Statistical Significance 0.4931 Supporting Reference Compounds 45 E-value 3838.67