ContaminantDB: Methadone hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 03:26:21 UTC

Update Date

2016-11-09 01:15:22 UTC

Accession Number

CHEM016292

Identification

Common Name

Methadone hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
(+-)-Methadone hydrochloride	ChEBI
Adolan	ChEBI
Algolysin	ChEBI
DL-Methadone hydrochloride	ChEBI
Dolophine hydrochloride	ChEBI
Heptadon	ChEBI
Phenadone hydrochloride	ChEBI
Physeptone	ChEBI
Methadose	MeSH
Amidone	MeSH
Pinadone	MeSH
Methex	MeSH
Hydrochloride, methadone	MeSH
Phymet	MeSH
Methaddict	MeSH
Phenadone	MeSH
Biodone	MeSH
Dolophine	MeSH
Methadone	MeSH
Symoron	MeSH
Metadol	MeSH
Metasedin	MeSH
Biomet brand OF methadone hydrochloride	MeSH
AddiCare brand OF methadone hydrochloride	MeSH
Generics brand OF methadone hydrochloride	MeSH
GlaxoSmithKline brand OF methadone hydrochloride	MeSH
Mallinckrodt brand OF methadone hydrochloride	MeSH
Pharmascience brand OF methadone hydrochloride	MeSH
Yamanouchi brand OF methadone hydrochloride	MeSH
Martindale brand OF methadone hydrochloride	MeSH
Esteve brand OF methadone hydrochloride	MeSH
Pinewood brand OF methadone hydrochloride	MeSH
Rosemont brand OF methadone hydrochloride	MeSH
Roxane brand OF methadone hydrochloride	MeSH

Chemical Formula

C₂₁H₂₈ClNO

Average Molecular Mass

345.906 g/mol

Monoisotopic Mass

345.186 g/mol

CAS Registry Number

1095-90-5

IUPAC Name

6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride

Traditional Name

methadone hydrochloride

SMILES

Cl.CCC(=O)C(CC(C)N(C)C)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H27NO.ClH/c1-5-20(23)21(16-17(2)22(3)4,18-12-8-6-9-13-18)19-14-10-7-11-15-19;/h6-15,17H,5,16H2,1-4H3;1H

InChI Key

FJQXCDYVZAHXNS-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as diphenylmethanes. Diphenylmethanes are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Diphenylmethanes

Direct Parent

Diphenylmethanes

Alternative Parents

Substituents

Diphenylmethane
Aralkylamine
Gamma-aminoketone
Ketone
Tertiary amine
Tertiary aliphatic amine
Organopnictogen compound
Carbonyl group
Organooxygen compound
Organonitrogen compound
Amine
Organic oxygen compound
Organic nitrogen compound
Hydrochloride
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

hydrochloride (CHEBI:50140 )

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	0.0059 g/L	ALOGPS
logP	4.14	ALOGPS
logP	5.01	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	18.78	ChemAxon
pKa (Strongest Basic)	9.12	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	7	ChemAxon
Refractivity	97.27 m³·mol⁻¹	ChemAxon
Polarizability	35.99 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	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	splash10-0002-0009000000-51e80eeddcd165e77316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0002-0009000000-51e80eeddcd165e77316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0002-0009000000-51e80eeddcd165e77316	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0009000000-8ad0aa93c000139f95f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0009000000-8ad0aa93c000139f95f3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0009000000-8ad0aa93c000139f95f3	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

DBSALT000346

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

Methadone

Chemspider ID

Not Available

ChEBI ID

50140

PubChem Compound ID

14184

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

Methadone hydrochloride (CHEM016292)

Structure for CHEM016292: Methadone hydrochloride