Brightway Flows 1.0
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Safrole

fo-bc087c14d1a9b85c

Identity

Type
Neutral molecule
CAS
94-59-7
EC
202-345-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Safrole

What it is used for

2

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
insecticide CHEBI:24852 Strictly, a substance intended to kill members of the class Insecta. In common usage, any substance used for preventing, destroying, repelling or controlling insects. ChEBI
pesticide CHEBI:25944 Strictly, a substance intended to kill pests. In common usage, any substance used for controlling, preventing, or destroying animal, microbiological or plant pests. ChEBI

Alternative labels

27

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZMQAAUBTXCXRIC-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H10O2/c1-2-3-8-4-5-9-10(6-8)12-7-11-9/h2,4-6H,1,3,7H2
IUPAC name chemrof:IUPAC_name Safrole
Molecular formula chemrof:molecular_formula C10H10O2
Molecular mass chemrof:molecular_mass 162.188
Monoisotopic mass chemrof:monoisotopic_mass 162.06808
SMILES string chemrof:smiles_string C=CCc1ccc2c(c1)OCO2

Known URLs

33

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=94-59-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:8994 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.133 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.126.547 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0021254 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=11831 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL242273 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RSB34337V9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033591 enrich_references.chebi_xrefs
hts.usitc.gov https://hts.usitc.gov/search?query=2932.94.00.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.946B enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C10490 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C10490 enrich_references.pubchem_identifier_url
knapsack knapsack:C00002771 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46121 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C44443 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5144 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3082 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/14422 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15334724 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19656034 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21089955 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21173435 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21591240 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21863093 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23112005 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24150866 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6191767 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7030889 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7806308 enrich_references.chebi_xrefs
reaxys reaxys:136380 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q412424 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Safrole enrich_references.chebi_xrefs

Elementary flows

14
Flow Context Source Unit CFs
e2fb52f3-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9733-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
42a9e822-15c6-40df-a345-cfe5820d8eaf Environmental → Air → Indoor EF 3.1 kg 2
4d9a8790-3ddd-11dd-9732-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9734-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4d9a8790-3ddd-11dd-9731-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9334-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-aecd-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9335-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-aecb-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9735-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
fe0acd60-3ddc-11dd-aeca-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
9fbe6f4fe888d01718ec7d3460cffc8bbed81597 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
fe0acd60-3ddc-11dd-aecc-0050c2490048 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-bc087c14d1a9b85c",
  "prefLabel": [
    {
      "@value": "Safrole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
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  ],
  "altLabel": [
    {
      "@value": "1,2-methylenedioxy-4-allylbenzene",
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      "@lang": "en",
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      }
    },
    {
      "@value": "1,3-Benzodioxole, 5-(2-propen-1-yl)-",
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      }
    },
    {
      "@value": "1,3-Benzodioxole, 5-(2-propenyl)-",
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      }
    },
    {
      "@value": "1-allyl-3,4-methylenedioxybenzene",
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    },
    {
      "@value": "3,4-(methylenedioxy)allylbenzene",
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    },
    {
      "@value": "3,4-Methylenedioxy-allylbenzene",
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      }
    },
    {
      "@value": "3-(3,4-methylenedioxyphenyl)prop-1-ene",
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      }
    },
    {
      "@value": "4-Allyl-1,2-(methylenedioxy)benzene",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-allyl-1,2-methylenedioxybenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-allylpyrocatechol formaldehyde acetal",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-(2-Propen-1-yl)-1,3-benzodioxole",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-(2-propenyl)-1,3-benzodioxole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-allyl-1,3-benzodioxole",
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      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-allyl-benzo[1,3]dioxole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "5-Allylbenzo[d][1,3]dioxole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-59-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "allylcatechol methylene ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_8994"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Allyldioxybenzene methylene ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-59-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allylpyrocatechol methylene ether",
      "@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=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 4-allyl-1,2-(methylenedioxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-allylpyrocatechin methylene ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_8994"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MeSH ID: D012451",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-59-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Rhyuno oil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-59-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "safrol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_8994"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Safrole MF",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:94-59-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=94-59-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "shikimol",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "shikimole",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Shikomol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H10O2"
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      "attested_by": {
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      "rdfs:label": "Molecular formula",
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      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
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      "provenance": [
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          "prov:wasGeneratedBy": "opsin_iupac",
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    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
      "@value": [
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "ChEBI"
        ],
        "prov:wasDerivedFrom": "http://semanticscience.org/resource/CHEMINF_000446 -> ChEBI RO:0000087"
      }
    }
  ]
}

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You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

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