Consensus flow list

Identity

Type
Neutral molecule
CAS
622-78-6
EC
210-753-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Benzyl Isothiocyanate

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MDKCFLQDBWCQCV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7NS/c10-7-9-6-8-4-2-1-3-5-8/h1-5H,6H2
IUPAC name chemrof:IUPAC_name Benzyl Isothiocyanate
Molecular formula chemrof:molecular_formula C8H7NS
Molecular mass chemrof:molecular_mass 149.218
Monoisotopic mass chemrof:monoisotopic_mass 149.02992
SMILES string chemrof:smiles_string S=C=NCc1ccccc1

Known URLs

23

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:386135 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=622-78-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17484 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.777 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0020155 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB16860 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=118976 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=758206 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL55285 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/benzyl-isothiocyanate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/871J6YOR8Q enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033969 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.842J enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C03098 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C03098 enrich_references.pubchem_identifier_url
knapsack knapsack:C00007675 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46316 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C68537 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/JNMR8F2JKVPQ enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/2346 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=338499 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q18341725 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Benzyl_isothiocyanate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
2f8df62c-6b89-4ac4-a968-db251219d44a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b9a9ac4f-cc13-4ab4-a0c3-530908c5a097 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
821dcb9d-0c27-4cac-9c08-e978fdd64d23 Environmental → Air → Indoor EF 3.1 kg 2
a7cfc03f-2678-4b0f-b558-3b1a9b11d6c4 Environmental → Air → Long-term EF 3.1 kg 0
c0eb5568-4de4-4746-8ef9-a014c321a86a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
a6f1b7b7-f4d5-4f41-b477-8c6151ce6fc5 Environmental → Air → Unknown EF 3.1 kg 2
4a1a5721-9d6f-41e8-823a-090247d39285 Environmental → Ground → Agricultural EF 3.1 kg 2
2fa06725-e433-4081-a9be-e423e63f0e55 Environmental → Ground → Non-agricultural EF 3.1 kg 2
81db2091-b6fd-4230-9b6f-23e6a270d44b Environmental → Ground → Unknown EF 3.1 kg 2
54d34eb4-ddbb-4e64-9554-8443bed83f2f Environmental → Water → Long-term EF 3.1 kg 0
89b2f810-b07a-49be-8f08-fb04c4de5efb Environmental → Water → Ocean EF 3.1 kg 2
81924133-1b26-421b-9e6e-ea6fce51b724 Environmental → Water → Surface water EF 3.1 kg 2
f44c20ea-a7c5-4c31-92c8-c91907983112 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b632a9625a3b6f07",
  "prefLabel": [
    {
      "@value": "Benzyl Isothiocyanate",
      "@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": "(isothiocyanatomethyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-(Isothiocyanatomethyl)benzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alpha-isothiocyanatotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzene, (isothiocyanatomethyl)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzenemethanesulfenyl isocyanate",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzyl mustard oil",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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    },
    {
      "@value": "Benzylsenfoel",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Isothiocyanic acid, benzyl ester",
      "@language": "en",
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      "provenance": {
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        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Phenylmethyl isothiocyanate",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "Tromacaps",
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    },
    {
      "@value": "Tromalyt",
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    },
    {
      "@value": "Urogran",
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  "properties": {
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