ContaminantDB: tropinone

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

Record Information

Version

1.0

Creation Date

2016-05-27 02:02:55 UTC

Update Date

2016-11-09 01:22:40 UTC

Accession Number

CHEM042442

Identification

Common Name

tropinone

Class

Small Molecule

Description

Not Available

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-Tropanone	Kegg
3-Tropinone hydrobromide	MeSH
3-Tropinone hydrochloride	MeSH
3-Tropinone	MeSH

Chemical Formula

C₈H₁₃NO

Average Molecular Mass

139.198 g/mol

Monoisotopic Mass

139.100 g/mol

CAS Registry Number

Not Available

IUPAC Name

8-methyl-8-azabicyclo[3.2.1]octan-3-one

Traditional Name

tropanone

SMILES

CN1C2CCC1CC(=O)C2

InChI Identifier

InChI=1S/C8H13NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-7H,2-5H2,1H3

InChI Key

QQXLDOJGLXJCSE-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tropane alkaloids. These are organic compounds containing the nitrogenous bicyclic alkaloid parent N-Methyl-8-azabicyclo[3.2.1]octane.

Kingdom

Organic compounds

Super Class

Alkaloids and derivatives

Class

Tropane alkaloids

Sub Class

Not Available

Direct Parent

Tropane alkaloids

Alternative Parents

Substituents

Tropane alkaloid
Piperidinone
Piperidine
N-alkylpyrrolidine
Pyrrolidine
Ketone
Tertiary amine
Tertiary aliphatic amine
Cyclic ketone
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Amine
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Tropane alkaloids (C00783 )

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	541 g/L	ALOGPS
logP	0.44	ALOGPS
logP	0.7	ChemAxon
logS	0.59	ALOGPS
pKa (Strongest Acidic)	18.02	ChemAxon
pKa (Strongest Basic)	8.88	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	20.31 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	39.34 m³·mol⁻¹	ChemAxon
Polarizability	15.35 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-be6e1202b7466fca5a09	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0900000000-6d11751c51bf3c5e5d83	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0g5a-9300000000-f40ff640cc1ffca6b693	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-a877ff03590c86a648fd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0900000000-8a9b312848841ec9002c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059f-7900000000-50c6dde7c3e39b02fd70	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0900000000-b84bdd676204c59806b4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-006y-3900000000-ac9fe2b8b585dbccb695	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0005-9100000000-0a55381ae04e895623ad	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0900000000-46122e7c9ba4f80060de	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9800000000-b9d007da5d9bec775b7c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-059f-7900000000-178a71ca5a4212493428	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

HMDB0304521

FooDB ID

FDB031231

Phenol Explorer ID

Not Available

KNApSAcK ID

C00037960

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

71370

ChEBI ID

Not Available

PubChem Compound ID

Not Available

Kegg Compound ID

C00783

YMDB ID

Not Available

ECMDB ID

M2MDB005322

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

tropinone (CHEM042442)

Structure for CHEM042442: tropinone