ContaminantDB: Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:33:43 UTC

Update Date

2016-11-09 01:22:51 UTC

Accession Number

CHEM043052

Identification

Common Name

Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-

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

C₁₈H₁₈ClI₃N₂O₈

Average Molecular Mass

806.510 g/mol

Monoisotopic Mass

805.789 g/mol

CAS Registry Number

150928-21-5

IUPAC Name

N-[2,3-bis(acetyloxy)propyl]-3-(carboxy)-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzene-1-carboximidic acid

Traditional Name

N-[2,3-bis(acetyloxy)propyl]-3-(carboxy)-5-[(1-hydroxy-2-methoxyethylidene)amino]-2,4,6-triiodobenzenecarboximidic acid

SMILES

COCC(O)=NC1=C(I)C(C(Cl)=O)=C(I)C(C(O)=NCC(COC(C)=O)OC(C)=O)=C1I

InChI Identifier

InChI=1S/C18H18ClI3N2O8/c1-7(25)31-5-9(32-8(2)26)4-23-18(29)12-13(20)11(17(19)28)14(21)16(15(12)22)24-10(27)6-30-3/h9H,4-6H2,1-3H3,(H,23,29)(H,24,27)

InChI Key

XQIOTXLQVLNJHR-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
Benzamide
Anilide
Benzoyl
N-arylamide
Halobenzene
Iodobenzene
Aryl halide
Aryl iodide
Dicarboxylic acid or derivatives
Vinylogous halide
Carboxamide group
Carboxylic acid ester
Secondary carboxylic acid amide
Acyl chloride
Carboxylic acid derivative
Acyl halide
Ether
Dialkyl ether
Organonitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organohalogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organochloride
Organoiodide
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	0.0066 g/L	ALOGPS
logP	2.45	ALOGPS
logP	3.77	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	2.42	ChemAxon
pKa (Strongest Basic)	1.74	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	144.08 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	144.39 m³·mol⁻¹	ChemAxon
Polarizability	56.71 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	splash10-06yk-1100001920-22b6485a462b98446a63	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-01vk-4400007900-b099ad0770f2983b25bc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00dl-4300049100-33c7207a0c1eb8e17bf1	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0pbc-9000000520-8bc7e28f80197cdc0513	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-9000000200-5c0156c07231451d30ec	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000001000-79c81e73aba06b7aa6fb	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

23186519

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

Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]- (CHEM043052)

Structure for CHEM043052: Benzoyl chloride, 3-[[[2,3-bis(acetyloxy)propyl]amino]carbonyl]-2,4,6-triiodo-5-[(2-methoxyacetyl)amino]-