CHEBI:6807 - methadone

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ChEBI Name methadone
ChEBI ID CHEBI:6807
Definition A ketone that is heptan-3-one substituted by a dimethylamino group at position 6 and two phenyl groups at position 4.
Stars This entity has been manually annotated by the ChEBI Team.
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Formula C21H27NO
Net Charge 0
Average Mass 309.44520
Monoisotopic Mass 309.209
InChI InChI=1S/C21H27NO/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
InChIKey USSIQXCVUWKGNF-UHFFFAOYSA-N
SMILES CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1
Roles Classification
Chemical Role(s): environmental contaminant
Any minor or unwanted substance introduced into the environment that can have undesired effects.
Biological Role(s): opioid analgesic
A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.
mu-opioid receptor agonist
A compound that exhibits agonist activity at the mu-opioid receptor.
xenobiotic
A xenobiotic (Greek, xenos "foreign"; bios "life") is a compound that is foreign to a living organism. Principal xenobiotics include: drugs, carcinogens and various compounds that have been introduced into the environment by artificial means.
Application(s): opioid analgesic
A narcotic or opioid substance, synthetic or semisynthetic agent producing profound analgesia, drowsiness, and changes in mood.
mu-opioid receptor agonist
A compound that exhibits agonist activity at the mu-opioid receptor.
View more via ChEBI Ontology
ChEBI Ontology
Outgoing methadone (CHEBI:6807) has functional parent heptan-3-one (CHEBI:50139)
methadone (CHEBI:6807) has role μ-opioid receptor agonist (CHEBI:55322)
methadone (CHEBI:6807) has role environmental contaminant (CHEBI:78298)
methadone (CHEBI:6807) has role opioid analgesic (CHEBI:35482)
methadone (CHEBI:6807) has role xenobiotic (CHEBI:35703)
methadone (CHEBI:6807) is a benzenes (CHEBI:22712)
methadone (CHEBI:6807) is a ketone (CHEBI:17087)
methadone (CHEBI:6807) is a tertiary amine (CHEBI:32876)
Incoming methadone hydrochloride (CHEBI:50140) has part methadone (CHEBI:6807)
IUPAC Name
6-(dimethylamino)-4,4-diphenylheptan-3-one
INNs Sources
methadone ChemIDplus
methadonum ChemIDplus
Synonyms Sources
(±)-methadone ChemIDplus
6-Dimethylamino-4,4-diphenyl-3-heptanone NIST Chemistry WebBook
dl-Methadone NIST Chemistry WebBook
Database Links Databases
1728 DrugCentral
C07163 KEGG COMPOUND
D08195 KEGG DRUG
DB00333 DrugBank
HMDB0014477 HMDB
Methadone Wikipedia
View more database links
Registry Numbers Types Sources
2221454 Reaxys Registry Number Reaxys
3213669 Beilstein Registry Number Beilstein
76-99-3 CAS Registry Number KEGG COMPOUND
76-99-3 CAS Registry Number ChemIDplus
Citations Waiting for Citations Types Sources
24117196 PubMed citation Europe PMC
24157336 PubMed citation Europe PMC
24489693 PubMed citation Europe PMC
Last Modified
22 February 2017