Consensus flow list

Identity

Type
Neutral molecule
CAS
107-75-5
EC
203-518-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Hydroxycitronellal

Alternative labels

18

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string WPFVBOQKRVRMJB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2/c1-9(6-8-11)5-4-7-10(2,3)12/h8-9,12H,4-7H2,1-3H3
IUPAC name chemrof:IUPAC_name Hydroxycitronellal
Molecular formula chemrof:molecular_formula C10H20O2
Molecular mass chemrof:molecular_mass 172.268
Monoisotopic mass chemrof:monoisotopic_mass 172.14633
SMILES string chemrof:smiles_string CC(CC=O)CCCC(C)(C)O

Known URLs

36

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=107-75-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:53459 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.199 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6042232 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14187 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=163509 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=406740 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3186027 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/hydroxycitronellal enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8SQ0VA4YUR enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031739 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2912.49.55.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.859B enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=45072 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/HN2AHTZ5PWWD enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3186027 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7888 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12786728 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/14678209 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17598033 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/17936526 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19243479 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20495907 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20795681 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21392029 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/2808836 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3264801 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/455972 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/467024 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8681536 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8735869 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8879930 enrich_references.chebi_xrefs
reaxys reaxys:1721290 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1362893 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q25100775 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Hydroxycitronellal enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
03a65839-6959-43fd-b792-3c9e46c05b22 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
8b67abc9-4457-4a00-a406-ceaa79a58575 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
befde5bb-f4f4-4ad6-a22b-59e830fe40cd Environmental → Air → Indoor EF 3.1 kg 4
c06552fe-e59d-4e72-8d0f-bcafb6f07db8 Environmental → Air → Long-term EF 3.1 kg 0
b5d9599f-89ed-48f3-b4b2-1057eb689650 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
b49904a9-0f00-47b3-babf-42233306a9b7 Environmental → Air → Unknown EF 3.1 kg 4
73c2676b-c273-46df-81a4-4c662aac5f00 Environmental → Ground → Agricultural EF 3.1 kg 4
04fc76ff-3e5f-457d-bff3-803d98e91d93 Environmental → Ground → Non-agricultural EF 3.1 kg 4
acecd3cf-443a-40c7-9882-ceb549e03239 Environmental → Ground → Unknown EF 3.1 kg 4
27f6aedb-bbdd-4889-a97c-aaef85dcd7ad Environmental → Water → Long-term EF 3.1 kg 0
095920df-6805-4268-b81a-5748549e02ef Environmental → Water → Ocean EF 3.1 kg 4
7c2b2157-3037-4e71-9403-8f3a4594b0f8 Environmental → Water → Surface water EF 3.1 kg 4
46431523-10e1-4751-9dc9-1ef57a7482e2 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-2128cbb83bd0b848",
  "prefLabel": [
    {
      "@value": "Hydroxycitronellal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-75-5",
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(±)-Hydroxycitronellal",
      "@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=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3,7-dimethyl-7-hydroxyoctan-1-al",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_53459"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3,7-Dimethyl-7-hydroxyoctanal",
      "@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_53459"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "7-hydroxy-3,7-dimethyloctanal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "original name retained as altLabel"
      }
    },
    {
      "@value": "7-hydroxycitronellal",
      "@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_53459"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Citronellal hydrate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_53459"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Citronellal, hydroxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclalia",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:107-75-5",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclosia",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "https://commonchemistry.cas.org/detail?cas_rn=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cyclosia base",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Fixol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "hydroxy citronellal",
      "@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_53459"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Laurine",
      "@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=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lilyl aldehyde",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Muguet synthetic",
      "@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=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Muguettine principle",
      "@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=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Octanal, 7-hydroxy-3,7-dimethyl-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "https://commonchemistry.cas.org/detail?cas_rn=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phixia",
      "@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=107-75-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H20O2"
      ],
      "attested_by": {
        "C10H20O2": [
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          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
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      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:hadPrimarySource": [
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    },
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      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
        {
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      "rdfs:label": "InChI",
      "@value": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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