ContaminantDB: Diamfenetide

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

Record Information

Version

1.0

Creation Date

2016-05-22 05:35:25 UTC

Update Date

2016-11-09 01:15:53 UTC

Accession Number

CHEM018849

Identification

Common Name

Diamfenetide

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Acemidophen	MeSH
Coriban	MeSH
Di-(2-(4-acetamidophenoxy)ethyl) ether	MeSH
Diamphenethide	MeSH
Compound 68-198Diamphenethide	ChEMBL

Chemical Formula

C₂₀H₂₄N₂O₅

Average Molecular Mass

372.421 g/mol

Monoisotopic Mass

372.169 g/mol

CAS Registry Number

36141-82-9

IUPAC Name

N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

Traditional Name

N-{4-[2-(2-{4-[(1-hydroxyethylidene)amino]phenoxy}ethoxy)ethoxy]phenyl}ethanimidic acid

SMILES

CC(O)=NC1=CC=C(OCCOCCOC2=CC=C(C=C2)N=C(C)O)C=C1

InChI Identifier

InChI=1S/C20H24N2O5/c1-15(23)21-17-3-7-19(8-4-17)26-13-11-25-12-14-27-20-9-5-18(6-10-20)22-16(2)24/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)

InChI Key

JNEZCZPNQCQCFK-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Anilides

Direct Parent

Acetanilides

Alternative Parents

Substituents

Acetanilide
N-acetylarylamine
Phenoxy compound
Phenol ether
N-arylamide
Alkyl aryl ether
Acetamide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Dialkyl ether
Ether
Organonitrogen compound
Organic oxygen compound
Organic nitrogen compound
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organic oxide
Hydrocarbon derivative
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	0.0095 g/L	ALOGPS
logP	2.86	ALOGPS
logP	3.34	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	5.15	ChemAxon
pKa (Strongest Basic)	1.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	92.87 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.35 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-0udi-1902000000-2d3b031c154a813e0afc	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_2_1) - 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_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0219000000-13862803c753ff57311e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00b9-0759000000-9446a94ad9f150584d03	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-0900000000-8de348da9fc0a3ff8b26	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0409000000-83e0817f6bad7b259e7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0zfr-1903000000-1728dea85ce1ce9bcc15	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0pb9-2900000000-4d995a2d663d1dc41ef4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0009000000-f110f237f594e6e96488	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-0349000000-81a011b991f010ecaa40	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05nr-1910000000-da3b1d46bf4c9883c0a7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-0109000000-82cf0bbaf30e0b312ba8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0fiu-3709000000-131ce8e341b8a5837c7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-1900000000-56bf362b1b0b6a2e4a7b	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

37384

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

Diamfenetide (CHEM018849)

Structure for CHEM018849: Diamfenetide