Consensus flow list

Identity

Type
Neutral molecule
CAS
738-70-5
EC
212-006-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Trimethoprim

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

23

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IEDVJHCEMCRBQM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18)
IUPAC name chemrof:IUPAC_name 2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine
Molecular formula chemrof:molecular_formula C14H18N4O3
Molecular mass chemrof:molecular_mass 290.323
Monoisotopic mass chemrof:monoisotopic_mass 290.13789
SMILES string chemrof:smiles_string COc1cc(Cc2cnc(N)nc2N)cc(OC)c1OC

Known URLs

53

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:625127 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=738-70-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45924 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.915 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3023712 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00440 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00440 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2755 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2755 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=106568 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=752719 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=757370 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL22 enrich_references.pubchem_identifier_url
gmelin gmelin:808843 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/AN164J8Y0X enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014583 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.454D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01965 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00145 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01965 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00145 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-5246 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42795 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C908 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:TOP enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA451788 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/1UYSPXCG15AL enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL22 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5578 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2811 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=010922 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=110808 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10423629 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/10969053 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/11051625 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14629008 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15203044 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16311012 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18816075 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25111783 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25361939 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26546758 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26566149 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26942256 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26987772 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28166217 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7602118 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8911701 enrich_references.chebi_xrefs
reaxys reaxys:625127 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/10829 enrich_references.pubchem_identifier_url
vsdb vsdb:1745 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q422665 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Trimethoprim enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
fd03fb5d-4a2e-437b-8366-813deb5b3ad1 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8b38adcd-7be9-47ed-a3f3-0ebb4844d284 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
25bb6803-30a5-4ce0-ab07-b803403e5f59 Environmental → Air → Indoor EF 3.1 kg 4
d67fb321-e64a-4435-b2e5-9ce38efc991c Environmental → Air → Long-term EF 3.1 kg 0
da6e77b1-c3e7-4158-a054-e34e457bb5d7 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
696e3d88-e49b-491a-b65e-891208076008 Environmental → Air → Unknown EF 3.1 kg 4
72ecf0e1-94a2-4f93-9b70-f54cab95de08 Environmental → Ground → Agricultural EF 3.1 kg 4
70ea9e82-1976-4032-a447-87f85aae5754 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d9abc903-c4a9-48e5-b700-1f75d51268c7 Environmental → Ground → Unknown EF 3.1 kg 4
32afa232-99a1-4da6-a189-62d286f6a29f Environmental → Water → Long-term EF 3.1 kg 0
d64908c2-c82d-4f6f-8443-cd91f1ddb382 Environmental → Water → Ocean EF 3.1 kg 4
acde2326-45ab-4490-a253-691da76766b4 Environmental → Water → Surface water EF 3.1 kg 4
2714c004-705f-475a-bc84-0e8a8c84b937 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-078c320fd2607008",
  "prefLabel": [
    {
      "@value": "Trimethoprim",
      "@language": "en",
      "@lang": "en",
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  ],
  "altLabel": [
    {
      "@value": "2,4-diamino-5-(3,4,5-trimethoxybenzyl)pyrimidine",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Diamino-5-(3′,4′,5′-trimethoxybenzyl)pyrimidine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Pyrimidinediamine, 5-[(3,4,5-trimethoxyphenyl)methyl]-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-(3,4,5-trimethoxybenzyl)pyrimidine-2,4-diamine",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-[(3,4,5-trimethoxyphenyl)methyl]-2,4-pyrimidinediamine",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "BW 56-72",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Infectotrimet",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Instalac",
      "@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=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D014295",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Monotrim",
      "@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=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Proloprim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Pyrimidine, 2,4-diamino-5-(3,4,5-trimethoxybenzyl)-",
      "@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=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Syraprim",
      "@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=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tiempe",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimanyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimethioprim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimetoprim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimogal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimopan",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trimpex",
      "@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_45924"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Triprim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Uretrim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Wellcoprim",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:738-70-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=738-70-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H18N4O3"
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      "attested_by": {
        "C14H18N4O3": [
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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          "prov:hadPrimarySource": [
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    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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        },
        {
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
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