ContaminantDB: Febantel

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:02:08 UTC

Update Date

2016-11-09 01:15:58 UTC

Accession Number

CHEM019339

Identification

Common Name

Febantel

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Rintal	Kegg
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulfanylanilino]-(methoxycarbonylamino)methylidene]carbamic acid	Generator
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulphanylanilino]-(methoxycarbonylamino)methylidene]carbamate	Generator
Methyl N-[[2-[(2-methoxyacetyl)amino]-4-phenylsulphanylanilino]-(methoxycarbonylamino)methylidene]carbamic acid	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulfanyl)phenyl}-2-methoxyethanimidate	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulphanyl)phenyl}-2-methoxyethanimidate	Generator
N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulphanyl)phenyl}-2-methoxyethanimidic acid	Generator

Chemical Formula

C₂₀H₂₂N₄O₆S

Average Molecular Mass

446.480 g/mol

Monoisotopic Mass

446.126 g/mol

CAS Registry Number

58306-30-2

IUPAC Name

N-{2-[(di{[hydroxy(methoxy)methylidene]amino}methylidene)amino]-5-(phenylsulfanyl)phenyl}-2-methoxyethanimidic acid

Traditional Name

febantel

SMILES

COCC(O)=NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(N=C(O)OC)N=C(O)OC

InChI Identifier

InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

InChI Key

HMCCXLBXIJMERM-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thioethers

Sub Class

Aryl thioethers

Direct Parent

Diarylthioethers

Alternative Parents

Substituents

Diarylthioether
Anilide
Thiophenol ether
N-arylamide
Monocyclic benzene moiety
Benzenoid
Carbamic acid ester
Methylcarbamate
Carboxamide group
Guanidine
Carbonic acid derivative
Secondary carboxylic acid amide
Sulfenyl compound
Carboximidamide
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboxylic acid derivative
Dialkyl ether
Ether
Organic oxide
Carbonyl group
Imine
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen 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	0.015 g/L	ALOGPS
logP	2.78	ALOGPS
logP	4.79	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	2.52	ChemAxon
pKa (Strongest Basic)	-1.3	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	137.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	120.6 m³·mol⁻¹	ChemAxon
Polarizability	45.36 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	splash10-0229-5119200000-fb19022e730cbb08f606	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_1_2) - 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 (TMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_3_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_1_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (TBDMS_3_1) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-006t-0109600000-df7ca50272d94f6259d6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00y0-2009300000-f2ec0fbbf79373e093cc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-2927000000-a64a071a71dda3bb79c7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bta-5005900000-434c2fe2c52dd5aa58f4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-06za-5109500000-c9e3673bfec085d1eae3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0bu3-3119000000-24e926fa3e1f99e23ef0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000j-0008900000-a6e1caf6601e0cbfada7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00to-0019100000-63a540012a18eb343b01	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0fxx-0179000000-001ef2c8819d48e4bd70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0019-0009000000-14b5e5ff49943ade22e7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00lu-4009000000-8ea8c8196ebb16ca85e8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0536-1009000000-67373e71fe4753d5524c	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

DB11409

HMDB ID

HMDB0252182

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

4514715

ChEBI ID

Not Available

PubChem Compound ID

Not Available

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

Febantel (CHEM019339)

Structure for CHEM019339: Febantel