ContaminantDB: (S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene

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

Record Information

Version

1.0

Creation Date

2016-06-03 12:37:51 UTC

Update Date

2016-11-09 01:23:14 UTC

Accession Number

CHEM044856

Identification

Common Name

(S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₁₃H₈Cl₂I₃NO₅

Average Molecular Mass

709.820 g/mol

Monoisotopic Mass

708.691 g/mol

CAS Registry Number

Not Available

IUPAC Name

2-(acetyloxy)-N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]propanimidic acid

Traditional Name

2-(acetyloxy)-N-[3,5-bis(carboxy)-2,4,6-triiodophenyl]propanimidic acid

SMILES

CC(OC(C)=O)C(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(Cl)=O)=C1I

InChI Identifier

InChI=1S/C13H8Cl2I3NO5/c1-3(24-4(2)20)13(23)19-10-8(17)5(11(14)21)7(16)6(9(10)18)12(15)22/h3H,1-2H3,(H,19,23)

InChI Key

GMPOMLNJZPYPGR-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
Halobenzoic acid or derivatives
4-halobenzoic acid or derivatives
2-halobenzoic acid or derivatives
Anilide
Benzoyl
N-arylamide
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Vinylogous halide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Monocarboxylic acid or derivatives
Acyl halide
Carboxylic acid derivative
Acyl chloride
Organoiodide
Organochloride
Organohalogen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
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	0.0054 g/L	ALOGPS
logP	3.42	ALOGPS
logP	5.3	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	1.77	ChemAxon
pKa (Strongest Basic)	-1.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	93.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	119.34 m³·mol⁻¹	ChemAxon
Polarizability	45.07 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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0a4j-1000029700-c46af2b1a39cba17360e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00kb-3100029100-6c4425b47344a8c3bb33	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-9000042000-b80dd722b226803d7f1f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-6000026900-5e26aeaad2b26623ce3d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05mo-3200089300-4fca6d60c91fffedd44f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-052f-9000040000-ae93a2403cc7f0023317	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

5463808

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

(S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene (CHEM044856)

Structure for CHEM044856: (S)-5-[2-(acetyloxy)propanamido]-2,4,6-triiodo-1,3-di(chloroformyl)benzene