ContaminantDB: Thienodihydropyridinium

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:17:44 UTC

Update Date

2016-11-09 01:17:24 UTC

Accession Number

CHEM022001

Identification

Common Name

Thienodihydropyridinium

Class

Small Molecule

Description

Thienodihydropyridinium is only found in individuals that have used or taken Ticlopidine. Thienodihydropyridinium is a metabolite of Ticlopidine. Thienodihydropyridinium belongs to the family of Thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₄H₁₃ClNS

Average Molecular Mass

262.778 g/mol

Monoisotopic Mass

262.046 g/mol

CAS Registry Number

Not Available

IUPAC Name

5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium

Traditional Name

5-[(2-chlorophenyl)methyl]-6H,7H-thieno[3,2-c]pyridin-5-ium

SMILES

ClC1=CC=CC=C1C[N+]1=CC2=C(CC1)SC=C2

InChI Identifier

InChI=1S/C14H13ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8,10H,5,7,9H2/q+1

InChI Key

RLTCLQFOWWSHJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thienopyridines. These are heterocyclic compounds containing a thiophene ring fused to a pyridine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyridine is a 6-membered ring consisting of five carbon atoms and one nitrogen center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thienopyridines

Sub Class

Not Available

Direct Parent

Thienopyridines

Alternative Parents

Substituents

Thienopyridine
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Monocyclic benzene moiety
Pyridine
Benzenoid
Thiophene
Heteroaromatic compound
Azacycle
Hydrocarbon derivative
Organonitrogen compound
Organochloride
Organohalogen compound
Organopnictogen compound
Organic nitrogen compound
Organic cation
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	0.00089 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.69	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Basic)	-8.4	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.01 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	85.43 m³·mol⁻¹	ChemAxon
Polarizability	27.49 Å³	ChemAxon
Number of Rings	3	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	splash10-0adi-3940000000-b10cb2e76fa49121e6c9	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-5c581ccefc9ee21279c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0090000000-9919fd60ed63ad366baa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0079-9400000000-12ecdcf7ed3f2cd51756	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-b6562ad3fdbe504c02c6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-2090000000-a5f74fe40971546376f8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4j-9100000000-06835534ea23e6f57efd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0090000000-98c453334f3e3cc5657b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0590000000-1acb2bd5b7cd90df2e46	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1940000000-c126493b0df7b2847c40	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

HMDB0013924

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

30776726

ChEBI ID

Not Available

PubChem Compound ID

71314787

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

Thienodihydropyridinium (CHEM022001)

Structure for CHEM022001: Thienodihydropyridinium