ContaminantDB: R-138727

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:18:39 UTC

Update Date

2016-11-09 01:17:25 UTC

Accession Number

CHEM022057

Identification

Common Name

R-138727

Class

Small Molecule

Description

R-138727 is only found in individuals that have used or taken Prasugrel. R-138727 is a metabolite of Prasugrel. R-138727 belongs to the family of Phenylmethylamines. These are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetate	HMDB
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetate	HMDB
2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulphanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid	HMDB

Chemical Formula

C₁₈H₂₀FNO₃S

Average Molecular Mass

349.420 g/mol

Monoisotopic Mass

349.115 g/mol

CAS Registry Number

204204-73-9

IUPAC Name

2-{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-1,2,5,6-tetrahydropyridin-3-yl}acetic acid

Traditional Name

{1-[2-cyclopropyl-1-(2-fluorophenyl)-2-oxoethyl]-4-sulfanyl-5,6-dihydro-2H-pyridin-3-yl}acetic acid

SMILES

OC(=O)CC1=C(S)CCN(C1)C(C(=O)C1CC1)C1=CC=CC=C1F

InChI Identifier

InChI=1S/C18H20FNO3S/c19-14-4-2-1-3-13(14)17(18(23)11-5-6-11)20-8-7-15(24)12(10-20)9-16(21)22/h1-4,11,17,24H,5-10H2,(H,21,22)

InChI Key

HLJDDPUMYDOUGR-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fluorobenzenes. Fluorobenzenes are compounds containing one or more fluorine atoms attached to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Halobenzenes

Direct Parent

Fluorobenzenes

Alternative Parents

Substituents

Aralkylamine
Fluorobenzene
Aryl fluoride
Aryl halide
Hydropyridine
Alpha-aminoketone
Ketone
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Thioenol
Carboxylic acid derivative
Carboxylic acid
Organoheterocyclic compound
Azacycle
Alkylthiol
Monocarboxylic acid or derivatives
Organic nitrogen compound
Organohalogen compound
Organofluoride
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Amine
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	0.064 g/L	ALOGPS
logP	2.96	ALOGPS
logP	0.023	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	3.81	ChemAxon
pKa (Strongest Basic)	6.61	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	57.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	93.38 m³·mol⁻¹	ChemAxon
Polarizability	35.4 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-055f-9261000000-4a446c6f8e122651e368	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-001i-2191000000-96b4239412e06a1b775b	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
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ue9-2119000000-54867299da0658863c3c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-9021000000-da5211d2ce2b36f56246	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-9010000000-5b3a882190ec8b9be913	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0019000000-9d05d5758dea61b0f581	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0f6t-2169000000-f7f020a8130c860ce001	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9360000000-812df2fbcadd2081fe7a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0kaj-0189000000-9daea4155db06355910e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-007k-1191000000-ecf80f880b63d6af5110	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-08gi-5961000000-f6537a742712749bd258	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0uyi-0019000000-d565c585cd04f04fc61e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0uyi-1229000000-01d08da15f42351b49cd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0hg6-7393000000-a9b6812eeda4a5f1f74f	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

HMDB0014258

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

35032785

ChEBI ID

Not Available

PubChem Compound ID

121230782

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

R-138727 (CHEM022057)

Structure for CHEM022057: R-138727