Consensus flow list

Identity

Type
Neutral molecule
CAS
93413-69-5
EC
618-944-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Venlafaxine

What it is used for

1

Roles, not types. A substance bears as many as apply — sulfluramid is an insecticide and an acaricide — and each is a class ChEBI curates, asserted with ChEBI’s own has role. The narrow ones publish the broad ones alongside them, so a substance filed as a herbicide is a pesticide here too. See agricultural chemicals for what the axis is and which classes are published.

Role Definition Evidence
environmental contaminant CHEBI:78298 Any minor or unwanted substance introduced into the environment that can have undesired effects. ChEBI

Alternative labels

15

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string PNVNVHUZROJLTJ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C17H27NO2/c1-18(2)13-16(17(19)11-5-4-6-12-17)14-7-9-15(20-3)10-8-14/h7-10,16,19H,4-6,11-13H2,1-3H3
IUPAC name chemrof:IUPAC_name 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]cyclohexanol
Molecular formula chemrof:molecular_formula C17H27NO2
Molecular mass chemrof:molecular_mass 277.408
Monoisotopic mass chemrof:monoisotopic_mass 277.204179, 277.20418
SMILES string chemrof:smiles_string COc1ccc(C(CN(C)C)C2(O)CCCCC2)cc1

Known URLs

31

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=93413-69-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9943 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.122.418 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6023737 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00285 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00285 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2813 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2813 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758676 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL637 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GRZ5RCB1QG enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005016 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J347.732K enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07187 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D08670 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07187 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D08670 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-1616 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38703 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C1278 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA451866 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/J2GNZM7F1836 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL637 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5656 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/11098420 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12409680 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18321472 enrich_references.chebi_xrefs
reaxys reaxys:4234848 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/39786 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q898407 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Venlafaxine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
6e3f7312-d152-4ee5-9b25-ed9c1eeb40e7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
3d75451c-3dc5-46f4-a6e6-917365f4a398 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
6bdddc98-2557-4f12-b89e-02f6402c6c5f Environmental → Air → Indoor EF 3.1 kg 2
6ffcdfff-d5dd-4ba9-ac7b-a291b7b0a44d Environmental → Air → Long-term EF 3.1 kg 0
d7c8cc9b-66ad-4455-9aac-5fd1d78f99b7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e2862b33-a526-4d75-a3f6-ba88ff79ecf5 Environmental → Air → Unknown EF 3.1 kg 2
07e19023-2f78-4519-83f7-d659fff4365a Environmental → Ground → Agricultural EF 3.1 kg 2
194089dd-4b2f-4f5b-917d-fbcb7efb1ace Environmental → Ground → Non-agricultural EF 3.1 kg 2
5adc416c-1070-4a66-aaba-a5731523f816 Environmental → Ground → Unknown EF 3.1 kg 2
0ea632ed-692d-47c4-bbcd-1aa7b976a3a8 Environmental → Water → Long-term EF 3.1 kg 0
22997171-6bde-475b-adf7-48c71fe4461a Environmental → Water → Ocean EF 3.1 kg 2
0a42d1c0-4696-4227-8798-b114827f8f8c Environmental → Water → Surface water EF 3.1 kg 2
f057f8cf-86e8-4840-bd5a-55e06ef7238b Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-950137b8b80bc089",
  "prefLabel": [
    {
      "@value": "Venlafaxine",
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  ],
  "altLabel": [
    {
      "@value": "(±)-Venlafaxine",
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    {
      "@value": "1-[2-Dimethylamino(4-methoxyphenyl)ethyl] cyclohexanol",
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    },
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      "@value": "Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-",
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    },
    {
      "@value": "Cyclohexanol, 1-[2-(dimethylamino)-1-(4-methoxyphenyl)ethyl]-, (±)-",
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      "@value": "Elafax",
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    },
    {
      "@value": "Velafax",
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    },
    {
      "@value": "Venlafaxine XR",
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    },
    {
      "@value": "venlafaxinum",
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    },
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    },
    {
      "@value": "Venlor",
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