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Methadone Hydrochloride

fo-eb8e0a29cb4975ee

Identity

Type
Molecular complex
CAS
1095-90-5
EC
214-140-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Methadone Hydrochloride

Alternative labels

39

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string FJQXCDYVZAHXNS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string 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
IUPAC name chemrof:IUPAC_name 6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride
Molecular formula chemrof:molecular_formula C21H27NO.HCl, C21H28ClNO
Molecular mass chemrof:molecular_mass 345.914
Monoisotopic mass chemrof:monoisotopic_mass 345.18594, 345.185942
SMILES string chemrof:smiles_string CCC(=O)C(CC(C)N(C)C)(c1ccccc1)c1ccccc1.Cl

Known URLs

19

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
beilstein beilstein:3919789 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=1095-90-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50140 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.012.855 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.149.977 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2020501 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=19600 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1200825 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/229809935B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D02102 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D02102 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C638 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1200825 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/14184 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1851 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3248 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3249 enrich_references.pubchem_identifier_url
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/218337 enrich_references.pubchem_identifier_url
Wikidata https://www.wikidata.org/wiki/Q26840915 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
7dcba4ba-0671-492e-8b45-d43676ba42ce Environmental → Air → Aircraft cruise height EF 3.1 kg 0
d5a18de6-fcdd-46d1-ab4f-4033d24d4a2f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
01c7ce1a-c420-4cd4-8d34-c91da3c2feba Environmental → Air → Indoor EF 3.1 kg 0
505b4432-ec80-4807-bda8-a4caa5393414 Environmental → Air → Long-term EF 3.1 kg 0
4f67333b-2f64-4bb7-a014-521c933b386b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
f1ac3698-6144-493e-b49e-a10818a53c0b Environmental → Air → Unknown EF 3.1 kg 0
7a480b5f-7c38-4209-8713-07c4d9669413 Environmental → Ground → Agricultural EF 3.1 kg 0
266fc097-96d8-4459-a567-244d8cdf3dec Environmental → Ground → Non-agricultural EF 3.1 kg 0
b9ba5dbc-e017-463c-992e-0918e0881e68 Environmental → Ground → Unknown EF 3.1 kg 0
406912d3-6ce6-4495-982b-30e886b277a6 Environmental → Water → Long-term EF 3.1 kg 0
d5fe10d0-5b61-42d2-a6b3-78ac80121feb Environmental → Water → Ocean EF 3.1 kg 0
eb839a60-6c67-45c1-83f6-067b49043479 Environmental → Water → Surface water EF 3.1 kg 0
59f2963a-5a00-4505-93a9-0a2a82624cfe Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-eb8e0a29cb4975ee",
  "prefLabel": [
    {
      "@value": "Methadone Hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(+-)-methadone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "(±)-Methadone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1095-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "(±)-Methodone hydrochloride",
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      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Heptanone, 6-(dimethylamino)-4,4-diphenyl-, hydrochloride (1:1)",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,4-Diphenyl-6-dimethylamino-3-heptanone hydrochloride (±)-",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "6-(dimethylamino)-4,4-diphenylheptan-3-one hydrochloride",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride",
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    },
    {
      "@value": "Adanon",
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        ],
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      }
    },
    {
      "@value": "Adanon hydrochloride",
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        ],
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      }
    },
    {
      "@value": "Adolan",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Algidon",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Algolysin",
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      }
    },
    {
      "@value": "Amidon",
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        ],
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      }
    },
    {
      "@value": "Butalgin",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "D,L-Methadone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Depridol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Diaminon hydrochloride",
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        ],
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      }
    },
    {
      "@value": "dl-6-Dimethylamino-4,4-diphenyl-3-heptanone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DL-Methadone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_50140"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dolofin hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1095-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dolophin hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dolophine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dolophine hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "http://purl.obolibrary.org/obo/CHEBI_50140"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Fenadon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1095-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fenadone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1095-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Heptadon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_50140"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Ketalgin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:1095-90-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ketalgin hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mecodin",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mephenon",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Methadose",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Miadone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Moheptan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=1095-90-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenadone hydrochloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_50140"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Physeptone",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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