ContaminantDB: Ethionamide

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:26:50 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016305

Identification

Common Name

Ethionamide

Class

Small Molecule

Description

A thiocarboxamide that is pyridine-4-carbothioamide substituted by an ethyl group at position 2. A prodrug that undergoes metabolic activation by conversion to the corresponding S-oxide.

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
2-Ethyl-4-thiopyridylamide	ChEBI
ETH	ChEBI
Ethinamide	ChEBI
Ethionamidum	ChEBI
Ethioniamide	ChEBI
Ethylisothiamide	ChEBI
Ethyonomide	ChEBI
Etionamid	ChEBI
Etionamida	ChEBI
Etionamide	ChEBI
Etioniamid	ChEBI
ETP	ChEBI
Trecator	ChEBI
ABBR eto	Kegg
Trecator-SC	HMDB
Ethionamid prothionamid	HMDB
Wyeth brand OF ethionamide	HMDB
Amidazine	HMDB
Trecator SC	HMDB

Chemical Formula

C₈H₁₀N₂S

Average Molecular Mass

166.243 g/mol

Monoisotopic Mass

166.056 g/mol

CAS Registry Number

536-33-4

IUPAC Name

2-ethylpyridine-4-carbothioamide

Traditional Name

ethionamide

SMILES

CCC1=NC=CC(=C1)C(N)=S

InChI Identifier

InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

InChI Key

AEOCXXJPGCBFJA-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as pyridines and derivatives. Pyridines and derivatives are compounds containing a pyridine ring, which is a six-member aromatic heterocycle which consists of one nitrogen atom and five carbon atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Not Available

Direct Parent

Pyridines and derivatives

Alternative Parents

Substituents

Pyridine
Heteroaromatic compound
Thioamide
Azacycle
Thiocarboxylic acid amide
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Thiocarbonyl group
Organosulfur compound
Organonitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

pyridines (CHEBI:4885 )
thiocarboxamide (CHEBI:4885 )

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	0.84 g/L	ALOGPS
logP	1.88	ALOGPS
logP	1.33	ChemAxon
logS	-2.3	ALOGPS
pKa (Strongest Acidic)	11.89	ChemAxon
pKa (Strongest Basic)	5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	38.91 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	50.19 m³·mol⁻¹	ChemAxon
Polarizability	17.99 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	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	splash10-0pw9-3900000000-263ea10a0631f3806479	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 (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-0900000000-66bf96cc96715b3d5326	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-014i-1900000000-afd158837fc707e8fb01	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9200000000-dcd5e9f885fdaa4b6be0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-10fa8785304c67e3f37c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , negative	splash10-0a4i-9000000000-78e21f4e886c1dbc2f13	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-014i-0900000000-4f9e673cda59e1bc62ee	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-014i-1900000000-8adf72703aaa8ef481a2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-014i-1900000000-44e982c330b6d64a6be4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-055f-0900000000-84eddf78775359274c7d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-00kf-0900000000-7cc8eb00a5c2549dc2f5	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000x-0900000000-fc1226426db462b86e63	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-014i-0900000000-5b5b860c07ddf55cacb7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-014l-0900000000-fb94236c6babbb910b90	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-014i-0900000000-adc07c3f2262dea21f0c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Negative	splash10-0a4i-9000000000-7ec1b7cee36ce6378c2d	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Negative	splash10-0a4i-9000000000-32379f7dd10be4ffea50	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-000x-0900000000-8d392e3fe50cec3a35fd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Negative	splash10-0a4i-9100000000-b518e636d5c5a3b8c8d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-0aor-9600000000-a824886082888c479700	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-363b8746b33c560312ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-0900000000-c06a7f8c70c19736b28c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0ue9-2900000000-65ccd0d496f10810f52f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00lr-0900000000-8a32dd98293192dd197b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0api-2900000000-e349b9c8e22e145fe305	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a59-9400000000-c3ca9dd395c1e4d8a6a6	Spectrum