ContaminantDB: Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:33:13 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043042

Identification

Common Name

Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-

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
3-Amino-5-{[2,3-bis(acetyloxy)propyl]-C-hydroxycarbonimidoyl}-2,4,6-triiodobenzoate	Generator

Chemical Formula

C₁₅H₁₅I₃N₂O₇

Average Molecular Mass

716.005 g/mol

Monoisotopic Mass

715.801 g/mol

CAS Registry Number

122731-59-3

IUPAC Name

3-amino-5-{[2,3-bis(acetyloxy)propyl]-C-hydroxycarbonimidoyl}-2,4,6-triiodobenzoic acid

Traditional Name

3-amino-5-{[2,3-bis(acetyloxy)propyl]-C-hydroxycarbonimidoyl}-2,4,6-triiodobenzoic acid

SMILES

CC(=O)OCC(CN=C(O)C1=C(I)C(C(O)=O)=C(I)C(N)=C1I)OC(C)=O

InChI Identifier

InChI=1S/C15H15I3N2O7/c1-5(21)26-4-7(27-6(2)22)3-20-14(23)8-10(16)9(15(24)25)12(18)13(19)11(8)17/h7H,3-4,19H2,1-2H3,(H,20,23)(H,24,25)

InChI Key

ZNLVMZLCIIIYPV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dihydropyranones. Dihydropyranones are compounds containing a hydrogenated pyran ring which bears a ketone, and contains one double bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyrans

Sub Class

Pyranones and derivatives

Direct Parent

Dihydropyranones

Alternative Parents

Substituents

Dihydropyranone
Enoate ester
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Enol
Monocarboxylic acid or derivatives
Oxacycle
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.054 g/L	ALOGPS
logP	2.22	ALOGPS
logP	2.69	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	3.07	ChemAxon
pKa (Strongest Basic)	2.05	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	148.51 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	123.16 m³·mol⁻¹	ChemAxon
Polarizability	48.52 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0avj-1000009200-ad653c08c741be57d059	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0abd-2300079000-43cda8e73d26696db7ef	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01vp-3300293000-52303b56187cae69fc36	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0c00-9000008300-0dd6affd7d3617fa1476	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000002000-ddae1d72fca0662c8e3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000010000-0f4f8401afce700124c3	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

11767746

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

Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo- (CHEM043042)

Structure for CHEM043042: Benzoic acid, 3-amino-5-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-