Consensus flow list

Identity

Type
Neutral molecule
CAS
592-82-5
EC
209-770-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Butyl Isothiocyanate

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LIMQQADUEULBSO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C5H9NS/c1-2-3-4-6-5-7/h2-4H2,1H3
IUPAC name chemrof:IUPAC_name Butyl Isothiocyanate
Molecular formula chemrof:molecular_formula C5H9NS
Molecular mass chemrof:molecular_mass 115.201
Monoisotopic mass chemrof:monoisotopic_mass 115.04557
SMILES string chemrof:smiles_string CCCCN=C=S

Known URLs

19

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=592-82-5 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50534 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.884 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7060467 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=194808 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1814588 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/butyl-isothiocyanate enrich_references.pubchem_identifier_url
gmelin gmelin:240184 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4Y31800S6C enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0031328 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.546K enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=44824 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11613 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/1774231 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21109004 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25532938 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28295200 enrich_references.chebi_xrefs
reaxys reaxys:6716790 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27122105 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b09190cf-19b5-471d-90cb-4df79ed38053 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2fae00c8-56a1-4527-b284-df9817ca63aa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
528d377d-5497-4703-b458-92f06d803da9 Environmental → Air → Indoor EF 3.1 kg 2
5d1e7b26-bf41-4d55-b5fc-ee0e4eae1c6a Environmental → Air → Long-term EF 3.1 kg 0
21677b63-bbd5-4952-bf3f-ba852f3f2844 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
07c268c6-0b3f-41e0-849d-ae86577131a4 Environmental → Air → Unknown EF 3.1 kg 2
2d019668-3a48-49b2-a800-ef82be5f1368 Environmental → Ground → Agricultural EF 3.1 kg 2
3f0c5fad-ab88-4920-a52f-02081be2dac2 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fcbdcfa2-61bb-4e3b-ad5d-96518b4dcc3c Environmental → Ground → Unknown EF 3.1 kg 2
8c1c6d44-8dae-45ac-9e2b-49c25628eb3f Environmental → Water → Long-term EF 3.1 kg 0
72849ecf-c744-4be0-8a29-8392c4039c6a Environmental → Water → Ocean EF 3.1 kg 2
5ea1035d-f5fc-4ef5-9adc-4d2cb7ce0a6c Environmental → Water → Surface water EF 3.1 kg 2
d0b01578-a8c4-4c21-b920-5a0caf9290e2 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-f18b68b8228d6e4b",
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    {
      "@value": "Butyl Isothiocyanate",
      "@language": "en",
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  "altLabel": [
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      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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        "prov:wasDerivedFrom": "chebi synonym match"
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    {
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    },
    {
      "@value": "Butane, 1-isothiocyanato-",
      "@language": "en",
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    },
    {
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