Consensus flow list

Identity

Type
Neutral molecule
CAS
111-14-8
EC
203-838-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Heptanoic Acid

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MNWFXJYAOYHMED-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H14O2/c1-2-3-4-5-6-7(8)9/h2-6H2,1H3,(H,8,9)
IUPAC name chemrof:IUPAC_name Heptanoic Acid
Molecular formula chemrof:molecular_formula C7H14O2
Molecular mass chemrof:molecular_mass 130.187
Monoisotopic mass chemrof:monoisotopic_mass 130.09938
SMILES string chemrof:smiles_string CCCCCCC(=O)O

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
beilstein beilstein:1744723 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=111-14-8 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:45571 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.490 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=1179 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2021600 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB02938 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB02938 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=2192 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL320358 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/heptanoic-acid enrich_references.pubchem_identifier_url
gmelin gmelin:142428 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/THE3YNP39D enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000666 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.985B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C17714 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C17714 enrich_references.pubchem_identifier_url
LIPID MAPS https://www.lipidmaps.org/databases/lmsd/LMFA01010007 enrich_references.chebi_xrefs
lipidmaps.org https://lipidmaps.org/databases/lmsd/LMFA01010007 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=29 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CPD-7619 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61782 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:SHV enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL320358 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8094 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3265 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/23999410 enrich_references.chebi_xrefs
reaxys reaxys:1744723 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q297592 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Enanthic_acid enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Heptanoic_acid enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
757af398-42db-44de-a292-678a0358adc2 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
38f6a743-eb7b-449c-8e69-0bebb52af976 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
ec8c5e2d-6ca5-4cb7-8d8b-5cc9c187962a Environmental → Air → Indoor EF 3.1 kg 4
96b2a6bf-b572-4452-9ed4-2fbe09f36ce5 Environmental → Air → Long-term EF 3.1 kg 0
ca550e52-e8ab-4fa2-963c-d1dba02015df Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
f376a819-46f5-4e2e-a8ea-b429a9e517a7 Environmental → Air → Unknown EF 3.1 kg 4
d10a80de-baa3-4315-9d0d-0c6c6fe03e5d Environmental → Ground → Agricultural EF 3.1 kg 4
93d43b5a-072a-4434-a6e1-779ccaab8a23 Environmental → Ground → Non-agricultural EF 3.1 kg 4
8a4b04d9-b69c-4e1d-8bb5-477e57a8ef9d Environmental → Ground → Unknown EF 3.1 kg 4
b5499160-45ab-4731-9b9a-91c83c0f514e Environmental → Water → Long-term EF 3.1 kg 0
d5bcc9a3-519d-4aad-ab6c-61ed2066054b Environmental → Water → Ocean EF 3.1 kg 4
a85fd6d5-8ae3-4ddd-9b19-62cc5e4341ea Environmental → Water → Surface water EF 3.1 kg 4
5b6a7048-a98f-4e00-ac3b-a4b96f71b79a Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-99796020f3ba73a3",
  "prefLabel": [
    {
      "@value": "Heptanoic Acid",
      "@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": "1-Hexanecarboxylic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:111-14-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=111-14-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "CH3-[CH2]5-COOH",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_45571"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "enanthic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_45571"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Enanthoic acid",
      "@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": "enanthylic acid",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Heptansaeure",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "heptylic acid",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-heptanoic acid",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "n-heptoic acid",
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    },
    {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthic acid",
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      }
    },
    {
      "@value": "Oenanthsaeure",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oenanthylic acid",
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        "prov:wasDerivedFrom": "chebi synonym match"
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  ],
  "properties": {
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      "rdfs:label": "Molecular formula",
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        },
        {
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      "attested_by": {
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "@value": [
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    },
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      "@value": [
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
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      "rdfs:label": "IUPAC name",
      "@value": [
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  },
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