ContaminantDB: Oxybutynin

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:24:44 UTC

Update Date

2016-11-09 01:17:27 UTC

Accession Number

CHEM022228

Identification

Common Name

Oxybutynin

Class

Small Molecule

Description

A racemate comprising equimolar amounts of (R)-oxybutynin and esoxybutynin. An antispasmodic used for the treatment of overactive bladder.

Contaminant Sources

HMDB Contaminants - Urine
STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ditropan	ChEBI
Kentera	ChEBI
Oxibutinina	ChEBI
Oxybutynine	ChEBI
Oxybutyninum	ChEBI
Anturol	Kegg
Oxytrol	Kegg
4-(diethylamino)-2-Butynyl alpha-phenylcyclohexaneglycolic acid ester	ChEBI, HMDB
4-diethylamino-2-Butinyl alpha-cyclohexylmandelat	ChEBI, HMDB
4-diethylamino-2-Butynyl alpha-phenylcyclohexaneglycolate	ChEBI, HMDB
Benzeneacetic acid, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester	ChEBI, HMDB
Cyclohexaneglycolic acid, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester	ChEBI, HMDB
4-(diethylamino)-2-Butynyl a-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl a-phenylcyclohexaneglycolic acid ester	Generator, HMDB
4-(diethylamino)-2-Butynyl alpha-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl α-phenylcyclohexaneglycolate ester	Generator, HMDB
4-(diethylamino)-2-Butynyl α-phenylcyclohexaneglycolic acid ester	Generator, HMDB
4-diethylamino-2-Butinyl a-cyclohexylmandelat	Generator, HMDB
4-diethylamino-2-Butinyl α-cyclohexylmandelat	Generator, HMDB
4-diethylamino-2-Butynyl a-phenylcyclohexaneglycolate	Generator, HMDB
4-diethylamino-2-Butynyl a-phenylcyclohexaneglycolic acid	Generator, HMDB
4-diethylamino-2-Butynyl alpha-phenylcyclohexaneglycolic acid	Generator, HMDB
4-diethylamino-2-Butynyl α-phenylcyclohexaneglycolate	Generator, HMDB
4-diethylamino-2-Butynyl α-phenylcyclohexaneglycolic acid	Generator, HMDB
Benzeneacetate, a-cyclohexyl-a-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetate, alpha-cyclohexyl-alpha-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetate, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetic acid, a-cyclohexyl-a-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Benzeneacetic acid, α-cyclohexyl-α-hydroxy-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, a-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, alpha-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolate, α-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolic acid, a-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Cyclohexaneglycolic acid, α-phenyl-, 4-(diethylamino)-2-butynyl ester	Generator, HMDB
Oxibutyninum	HMDB
Oxybutinin	HMDB
Oxybutynin base	HMDB
Oxybutynin chloride	HMDB, MeSH
Oxybutynin hydrochloride	HMDB, MeSH
Oxybutynin topical gel	HMDB
Transdermal patch	HMDB
Oxyb abz	MeSH, HMDB
Oxybugamma	MeSH, HMDB
Oxybutin holsten	MeSH, HMDB
Renamel	MeSH, HMDB
Ryol	MeSH, HMDB
Tavor	MeSH, HMDB
Gelnique	MeSH, HMDB
4-(diethylamino)-2-Butynyl-alpha-cyclohexyl-alpha-hydroxybenzeneacetate	MeSH, HMDB
apo-Oxybutynin	MeSH, HMDB
Contimin	MeSH, HMDB
Dridase	MeSH, HMDB
Driptane	MeSH, HMDB
Oxybuton	MeSH, HMDB
Oxybutynin al	MeSH, HMDB
Oxybutynin hexal	MeSH, HMDB
Oxybutynin-ratiopharm	MeSH, HMDB
Oxymedin	MeSH, HMDB
Spasyt	MeSH, HMDB
Zatur	MeSH, HMDB
Cystonorm	MeSH, HMDB
Cystrin	MeSH, HMDB
Dresplan	MeSH, HMDB
novo-Oxybutynin	MeSH, HMDB
Nu-oxybutyn	MeSH, HMDB
Oxybutynin azu	MeSH, HMDB
Oxybutynin heumann	MeSH, HMDB
PMS-Oxybutynin	MeSH, HMDB
Spasmex oxybutynin	MeSH, HMDB
4-(diethylamino)-2-Butynyl-alpha-phenylcyclohexaneglycolate	MeSH, HMDB
Gen-oxybutynin	MeSH, HMDB
Oxybutynin stada	MeSH, HMDB
Oxybutynin-puren	MeSH, HMDB
Pollakisu	MeSH, HMDB
Oxybutynin von CT	MeSH, HMDB

Chemical Formula

C₂₂H₃₁NO₃

Average Molecular Mass

357.486 g/mol

Monoisotopic Mass

357.230 g/mol

CAS Registry Number

5633-20-5

IUPAC Name

4-(diethylamino)but-2-yn-1-yl 2-cyclohexyl-2-hydroxy-2-phenylacetate

Traditional Name

oxybutynin

SMILES

CCN(CC)CC#CCOC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C22H31NO3/c1-3-23(4-2)17-11-12-18-26-21(24)22(25,19-13-7-5-8-14-19)20-15-9-6-10-16-20/h5,7-8,13-14,20,25H,3-4,6,9-10,15-18H2,1-2H3

InChI Key

XIQVNETUBQGFHX-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Not Available

Direct Parent

Benzene and substituted derivatives

Alternative Parents

Substituents

Monocyclic benzene moiety
Tertiary alcohol
Amino acid or derivatives
Carboxylic acid ester
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Alcohol
Aromatic alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

tertiary alcohol (CHEBI:7856 )
tertiary amine (CHEBI:7856 )
acetate ester (CHEBI:7856 )
acetylenic compound (CHEBI:7856 )

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	0.01 g/L	ALOGPS
logP	4.36	ALOGPS
logP	4.44	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	11.53	ChemAxon
pKa (Strongest Basic)	8.77	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.77 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	105.26 m³·mol⁻¹	ChemAxon
Polarizability	41.25 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	splash10-000i-1900000000-3d4eca43606cc5f825e7	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-03di-1190000000-dc1880f2e5aa9df925de	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-qTof , Positive	splash10-0a4i-0239000000-ae8df1c9b5ec536100dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-0009000000-ca7fded3c414981568e1	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-6809000000-96b23747cce7288ac89a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0597-9700000000-d3a66f5713202ca9c1a4	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0abc-9500000000-71ea5dc94f4b2826c6ab	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0abc-9400000000-4fd7390913d44a84a47e	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0adi-9200000000-4ee96335c41ac4541fdd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-0009000000-1db2750867b2b3a978a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0a4i-1309000000-8015ca27a0f3148e2038	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0596-8900000000-c19752bfc85d658650c9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0abc-9600000000-2ba4db19cf29c878577a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QTOF , positive	splash10-0adl-9300000000-79de4e5ce2d791c91567	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-0239000000-ae8df1c9b5ec536100dd	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - , positive	splash10-0a4i-1529000000-23d56124ac4d3f859ebe	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-0a4i-8609000000-b2a50c9ada94fb87686a	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0900000000-0474bdea2894365d87bf	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 20V, Positive	splash10-0a4i-1309000000-8015ca27a0f3148e2038	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 10V, Positive	splash10-0a4i-0009000000-1db2750867b2b3a978a6	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 50V, Positive	splash10-002f-0900000000-bf7c003c8fe01c313402	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0ab9-3849000000-789075e065d4549269d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-8921000000-e395706300d484b02709	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0zgl-9200000000-d420d8190d87b5d1bc0d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-1839000000-0898cef95ae099c05d3b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05ei-7951000000-fadf9e5d539e081510ff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-9400000000-f6b2b7b07402da2e131a	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

DB01062

HMDB ID

HMDB0251954

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

Oxybutynin

Chemspider ID

4473

ChEBI ID

7856

PubChem Compound ID

Not Available

Kegg Compound ID

C07360

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Oxybutynin (CHEM022228)

Structure for CHEM022228: Oxybutynin