Consensus flow list

Salbutamol

fo-5b01e34a8194afb9

Identity

Type
Neutral molecule
CAS
18559-94-9
EC
242-424-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Salbutamol

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

34

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NDAUXUAQIAJITI-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H21NO3/c1-13(2,3)14-7-12(17)9-4-5-11(16)10(6-9)8-15/h4-6,12,14-17H,7-8H2,1-3H3
IUPAC name chemrof:IUPAC_name 4-[2-(tert-butylamino)-1-hydroxyethyl]-2-(hydroxymethyl)phenol
Molecular formula chemrof:molecular_formula C13H21NO3
Molecular mass chemrof:molecular_mass 239.315
Monoisotopic mass chemrof:monoisotopic_mass 239.15214, 239.152144
SMILES string chemrof:smiles_string CC(C)(C)NCC(O)c1ccc(O)c(CO)c1

Known URLs

30

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=18559-94-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:2549 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.038.552 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021255 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01001 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01001 enrich_references.pubchem_identifier_url
drugcentral drugcentral:105 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/105 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757417 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL714 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/QF8SVZ843E enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0001937 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.899E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D02147 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D02147 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5178 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37943 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C215 enrich_references.pubchem_identifier_url
pharmgkb.org https://www.pharmgkb.org/chemical/PA448068 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/RJYZJCG7HWL2 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL714 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2083 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=001636 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/8267204 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9847435 enrich_references.chebi_xrefs
reaxys reaxys:2213614 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/435 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q93346928 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Albuterol enrich_references.chebi_xrefs
Wikipedia https://en.wikipedia.org/wiki/Salbutamol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3e4c8d51-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-973a-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f82636ac-46c0-4e32-8e33-77b46f3e9fad Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9739-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-973b-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9738-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9736-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9ba1-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9737-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9b9f-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9ba2-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-973c-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
08a91e70-3ddc-11dd-9ba0-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-5b01e34a8194afb9",
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    {
      "@value": "4-Hydroxy-3-(hydroxymethyl)-α-[[(1,1-dimethylethyl)amino]methyl]benzenemethanol",
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      "@value": "Airomir",
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    },
    {
      "@value": "DL-N-tert-Butyl-2(4-hydroxy-3-hydroxymethylphenyl)2-hydroxyethylamine",
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    },
    {
      "@value": "dl-Salbutamol",
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      "@value": "Eolene",
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    },
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      "@value": "m-Xylene-α,α′-diol, α1-[(tert-butylamino)methyl]-4-hydroxy-",
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    },
    {
      "@value": "ProAir HFA",
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        ],
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      }
    },
    {
      "@value": "Proventil",
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    },
    {
      "@value": "Proventil HFA",
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    },
    {
      "@value": "Proventil Inhaler",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sabumol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Salamol EB",
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      }
    },
    {
      "@value": "Salbiar",
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      }
    },
    {
      "@value": "Saventol",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Spreor",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sultanol",
      "@language": "en",
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      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Sultanol N",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ventalin Inhaler",
      "@language": "en",
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    },
    {
      "@value": "Ventolin",
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    },
    {
      "@value": "Ventolin HFA",
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    },
    {
      "@value": "Ventoline",
      "@language": "en",
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      }
    },
    {
      "@value": "Volmax",
      "@language": "en",
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        ],
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      }
    },
    {
      "@value": "α1-[[(1,1-Dimethylethyl)amino]methyl]-4-hydroxy-1,3-benzenedimethanol",
      "@language": "en",
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      }
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      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "18559-94-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=18559-94-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=18559-94-9"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
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      "@value": [
        "242-424-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=242-424-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "http://www.w3.org/2004/02/skos/core#definition": [
    {
      "@value": "A member of the class of phenylethanolamines that is 4-(2-amino-1-hydroxyethyl)-2-(hydroxymethyl)phenol having a tert-butyl group attached to the nirogen atom. It acts as a β-adrenergic agonist used in the treatment of asthma and chronic obstructive pulmonary disease (COPD).",
      "@language": "en",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.chebi_definition",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "http://purl.obolibrary.org/obo/CHEBI_2549"
        ],
        "prov:wasDerivedFrom": "chebi.definition"
      }
    }
  ],
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ],
  "http://purl.obolibrary.org/obo/RO_0000087": [
    {
      "@id": "http://purl.obolibrary.org/obo/CHEBI_78298",
      "rdfs:label": "environmental contaminant",
      "http://www.w3.org/2004/02/skos/core#definition": "Any minor or unwanted substance introduced into the environment that can have undesired effects.",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_roles",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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