ContaminantDB: Bisnortilidin

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

Record Information

Version

1.0

Creation Date

2016-06-03 11:22:17 UTC

Update Date

2026-03-26 19:31:56 UTC

Accession Number

CHEM043859

Identification

Common Name

Bisnortilidin

Class

Small Molecule

Description

Bisnortilidine is an opioid metabolite. It is formed from tilidine by demethylation in the liver.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
Bisnortilidine, (1S-trans)-isomer	MeSH
Bisnortilidine, (1R-trans)-isomer	MeSH
Ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylic acid	Generator

Chemical Formula

C₁₅H₁₉NO₂

Average Molecular Mass

245.322 g/mol

Monoisotopic Mass

245.142 g/mol

CAS Registry Number

53948-51-9

IUPAC Name

ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate

Traditional Name

ethyl (1R,2S)-2-amino-1-phenylcyclohex-3-ene-1-carboxylate

SMILES

[H][C@]1(N)C=CCC[C@@]1(C(=O)OCC)C1=CC=CC=C1

InChI Identifier

InChI=1S/C15H19NO2/c1-2-18-14(17)15(11-7-6-10-13(15)16)12-8-4-3-5-9-12/h3-6,8-10,13H,2,7,11,16H2,1H3/t13-,15+/m0/s1

InChI Key

BTKAMSWFNMGLGM-DZGCQCFKSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as beta amino acids and derivatives. These are amino acids having a (-NH2) group attached to the beta carbon atom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Beta amino acids and derivatives

Alternative Parents

Substituents

Beta amino acid or derivatives
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Amine
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organic oxide
Primary aliphatic amine
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.13 g/L	ALOGPS
logP	2.93	ALOGPS
logP	2.54	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Basic)	8.59	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	52.32 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	72.1 m³·mol⁻¹	ChemAxon
Polarizability	27.05 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0002-0190000000-6bb5f3dbfe822375bd67	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00lr-9330000000-36766aa50d174ab15f96	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-053r-9300000000-d4b32ca34f11e1ee757e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0390000000-8a3a4ce2a631f6181ad2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00dm-1960000000-d919b6e31584ac210961	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00di-5900000000-4ea7af708f86ad84ccc4	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

Not Available

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

Bisnortilidine

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

162740

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

Bisnortilidin (CHEM043859)

Structure for CHEM043859: Bisnortilidin