Consensus flow list

Allyl Isothiocyanate

fo-832d10b5e61078af

Identity

Type
Neutral molecule
CAS
57-06-7
EC
200-309-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Allyl Isothiocyanate

Alternative labels

26

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZOJBYZNEUISWFT-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2
IUPAC name chemrof:IUPAC_name Allyl Isothiocyanate
Molecular formula chemrof:molecular_formula C4H5NS
Molecular mass chemrof:molecular_mass 99.158
Monoisotopic mass chemrof:monoisotopic_mass 99.01427
SMILES string chemrof:smiles_string C=CCN=C=S

Known URLs

37

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=57-06-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:73224 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.000.281 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0372 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3020047 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5572 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=760137 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL233248 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/allyl-isothiocyanate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BN34FX42G3 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0005843 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.165G enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C19317 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D02818 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C19317 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D02818 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=38777 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68556 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL233248 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5971 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1545 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20174640 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21237300 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21711355 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22093285 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22104119 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22131350 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22265303 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23008020 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23072699 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23212023 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23470258 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23535540 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23757176 enrich_references.chebi_xrefs
reaxys reaxys:773748 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q419406 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Allyl_isothiocyanate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
371ef48f-88cf-4459-8799-90055972324c Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1a6ab50b-9b53-4b26-aee3-d3d2d7e4144f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
11f798b1-8625-48b5-9da0-5ea0a477b4ea Environmental → Air → Indoor EF 3.1 kg 4
4b82ba37-bcae-4293-8a20-f96bdaecbd5c Environmental → Air → Long-term EF 3.1 kg 0
b9c3300a-867b-438a-b626-d1c66f3960bb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
27bf206f-b411-4079-9c90-12a111bd9a52 Environmental → Air → Unknown EF 3.1 kg 4
0cb5175b-9bd7-4a71-9e72-ecf870c4e010 Environmental → Ground → Agricultural EF 3.1 kg 4
a8b12c05-95e7-489f-8c8a-c2a17b416e95 Environmental → Ground → Non-agricultural EF 3.1 kg 4
0d498a8c-f21b-4dcd-8ad1-b2b7b15d6a81 Environmental → Ground → Unknown EF 3.1 kg 4
358ac41c-b224-4338-bfb8-6741396b1865 Environmental → Water → Long-term EF 3.1 kg 0
59494cef-c8cd-4ef8-a100-889d2c7c38c4 Environmental → Water → Ocean EF 3.1 kg 4
b6e04437-7300-4d4a-bc2c-5e8891fe2a0d Environmental → Water → Surface water EF 3.1 kg 4
b650b453-fa41-441a-8ef5-1daa9d784ee1 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-832d10b5e61078af",
  "prefLabel": [
    {
      "@value": "Allyl Isothiocyanate",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Propene, 3-isothiocyanato-",
      "@language": "en",
      "@lang": "en",
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          "https://commonchemistry.cas.org/detail?cas_rn=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-propenyl isothiocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-isothiocyanato-1-propene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "3-isothiocyanatoprop-1-ene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "AIT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
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      }
    },
    {
      "@value": "AITC",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "allyl isosulfocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "allyl mustard oil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_73224"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Allyl thioisocyanate",
      "@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=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allylsenfoel",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Allylsevenolum",
      "@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=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allyspol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Allyspol 75EC",
      "@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=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Carbospol",
      "@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": "isothiocyanate d'allyle",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "isothiocyanic acid allyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isothiocyanic acid, allyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "oil of mustard",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_73224"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "oleum sinapis",
      "@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_73224"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Redskin",
      "@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=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Senf oel",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Senfoel",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=57-06-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "volatile mustard oil",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "volatile oil of mustard",
      "@language": "en",
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          "http://purl.obolibrary.org/obo/CHEBI_73224"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Wasaouro",
      "@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": "Wasaouro EXT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C4H5NS"
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      "attested_by": {
        "C4H5NS": [
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      },
      "rdfs:label": "Molecular formula",
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
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    },
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      "rdfs:label": "SMILES",
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      "rdfs:label": "InChI",
      "@value": [
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      "@value": [
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      ],
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      "rdfs:label": "InChIKey",
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