Consensus flow list

Identity

Type
Neutral molecule
CAS
3012-37-1
EC
221-144-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Benzyl Thiocyanate

Alternative labels

8

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ABNDFSOIUFLJAH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7NS/c9-7-10-6-8-4-2-1-3-5-8/h1-5H,6H2
IUPAC name chemrof:IUPAC_name Benzyl Thiocyanate
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 N#CSCc1ccccc1

Known URLs

17

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:1859726 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=3012-37-1 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:16017 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.019.223 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020156 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=130266 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1729 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2251721 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YX8TAO9O90 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034273 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.663E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C02660 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C02660 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46465 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/18170 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=543492 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q18341008 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
0ee2aebd-4673-4434-8fdf-056d6e065c14 Environmental → Air → Aircraft cruise height EF 3.1 kg 0
fa7388d7-aa8d-4ae2-88fa-dadbc3d89e14 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 0
fd81400f-1534-467f-b9d9-f8cbe6d8a6c7 Environmental → Air → Indoor EF 3.1 kg 0
6033237c-fcdc-41ad-8d90-7f13ecbcc931 Environmental → Air → Long-term EF 3.1 kg 0
da8abcd9-a453-439a-b635-a20cd879f8e2 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 0
a7c9e135-f40a-419e-8955-c44500f8df19 Environmental → Air → Unknown EF 3.1 kg 0
c2a9b5ad-a116-405a-ba6f-1b9bc0531ebb Environmental → Ground → Agricultural EF 3.1 kg 0
a0c34260-b275-458d-981f-3f8fe781420f Environmental → Ground → Non-agricultural EF 3.1 kg 0
450de530-1cd3-417a-bcb1-5ac91bd447e1 Environmental → Ground → Unknown EF 3.1 kg 0
153a655f-638f-40ee-8317-0e0a6502e3c8 Environmental → Water → Long-term EF 3.1 kg 0
3edd91f8-8d07-4142-acec-49ce3faf3b2e Environmental → Water → Ocean EF 3.1 kg 0
11ae0753-35ff-460e-a5b3-61f3dc9f1dd8 Environmental → Water → Surface water EF 3.1 kg 0
ee413048-b164-4c7a-bc22-51f1c2f4a394 Environmental → Water → Unknown EF 3.1 kg 0

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-415d2eb75d24ac28",
  "prefLabel": [
    {
      "@value": "Benzyl Thiocyanate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(Thiocyanatomethyl)benzene",
      "@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": "alpha-Thiocyanatotoluene",
      "@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_16017"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Solvat 14",
      "@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_16017"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Thiocyanic acid benzyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_16017"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Thiocyanic acid, benzyl ester",
      "@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": "Thiocyanic acid, phenylmethyl 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": "Tropeolin",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "α-Thiocyanatotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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    },
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      "attested_by": {
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