ContaminantDB: Ticlopidine

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:47:15 UTC

Update Date

2016-11-09 01:15:29 UTC

Accession Number

CHEM016906

Identification

Common Name

Ticlopidine

Class

Small Molecule

Description

A thienopyridine that is 4,5,6,7-tetrahydrothieno[3,2-c]pyridine in which the hydrogen attached to the nitrogen is replaced by an o-chlorobenzyl group.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Ticlopidina	ChEBI
Ticlopidinum	ChEBI
Ticlopidin-puren	Kegg
Roche brand OF ticlopidine hydrochloride	HMDB
Ticlopidine hydrochloride	HMDB
Almirall brand OF ticlopidine hydrochloride	HMDB
Vitoria brand OF ticlopidine hydrochloride	HMDB
Ticlid	HMDB
Hydrochloride, ticlopidine	HMDB
Ticlodix	HMDB
Ticlodone	HMDB

Chemical Formula

C₁₄H₁₄ClNS

Average Molecular Mass

263.786 g/mol

Monoisotopic Mass

263.054 g/mol

CAS Registry Number

55142-85-3

IUPAC Name

5-[(2-chlorophenyl)methyl]-4H,5H,6H,7H-thieno[3,2-c]pyridine

Traditional Name

ticlopidine

SMILES

ClC1=CC=CC=C1CN1CCC2=C(C1)C=CS2

InChI Identifier

InChI=1S/C14H14ClNS/c15-13-4-2-1-3-11(13)9-16-7-5-14-12(10-16)6-8-17-14/h1-4,6,8H,5,7,9-10H2

InChI Key

PHWBOXQYWZNQIN-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
Benzylamine
Phenylmethylamine
Chlorobenzene
Halobenzene
Aralkylamine
Benzenoid
Aryl chloride
Aryl halide
Pyridine
Monocyclic benzene moiety
Heteroaromatic compound
Thiophene
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organohalogen compound
Amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organochloride
Organonitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monochlorobenzenes (CHEBI:9588 )
thienopyridine (CHEBI:9588 )

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	0.022 g/L	ALOGPS
logP	4.25	ALOGPS
logP	4.2	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	7.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	74.33 m³·mol⁻¹	ChemAxon
Polarizability	27.99 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	splash10-01t9-3920000000-df8dae54de62053653e7	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-QFT , negative	splash10-001i-0920000000-c7636201a8e44462782b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-0910000000-b3c5107441452553bbfd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , negative	splash10-001i-0900000000-7c7761f0b2d5d40ea37b	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-03di-0490000000-735d41d20acd9ef61b19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0udi-0920000000-763ff4372c7d534b9aef	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0fb9-0900000000-fdcbf528f5121fd88009	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0900000000-73f90678ec6b04c031d4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0900000000-76105662a3b90ad51ec0	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-004i-0900000000-43073273096ebea8675e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0imi-0960000000-88ccc8c382cb1c0eaed1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Negative	splash10-001i-0910000000-dd2dea2542078d1272d6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Negative	splash10-001i-0900000000-5de1e516acd02679d4c2	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Negative	splash10-001i-0920000000-c152b7525baeecfe650c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-0fb9-0910000000-5f8c03b65bf981b15086	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0udi-0920000000-d6cb61d5a4ca787c1755	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-03di-0490000000-ead6f9a2321a6d39f83c	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-004i-0900000000-3e901dfb7b94310891be	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-004i-0900000000-3d6ae12d1d8882885363	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-0fb9-0900000000-361b021f07e9e97eb4c9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0190000000-64307db3d1e74ff7f8e3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03e9-0950000000-b224c3084c45eadd8ab6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0r29-3910000000-51b12162ee1368339ea3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0090000000-2d3b4ff49ae37efdfa6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0190000000-c42fbdfc99a8196b3bfc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-06r2-9520000000-37865ec76995c5dd1c17	Spectrum