Consensus flow list

Identity

Type
NeutralMolecule
CAS
556-61-6
EC
209-132-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Methyl Isothiocyanate

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
nematicide CHEBI:25491 A substance used to destroy pests of the phylum Nematoda (roundworms). 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

16

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string LGDSHSYDSCRFAB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C2H3NS/c1-3-2-4/h1H3
IUPAC name chemrof:IUPAC_name Methyl Isothiocyanate
Molecular formula chemrof:molecular_formula C2H3NS
Molecular mass chemrof:molecular_mass 73.12
Monoisotopic mass chemrof:monoisotopic_mass 72.99862
SMILES string chemrof:smiles_string CN=C=S

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=556-61-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:78337 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.303 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2027204 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL396000 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/methyl-isothiocyanate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/RWE2M5YDW1 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0034106 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.295F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18587 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18587 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46362 enrich_references.pubchem_identifier_url
ppdb ppdb:887 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11167 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#2477 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/20521729 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21780282 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24216433 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/24370859 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25144617 enrich_references.chebi_xrefs
reaxys reaxys:605319 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q908840 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Methyl_isothiocyanate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
0d7a3ad2-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
08a91e70-3ddc-11dd-a252-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
4e5cf0ec-35dd-47c7-ab64-0f1d1044d47b Environmental → Air → Indoor EF 3.1 kg 4
08a91e70-3ddc-11dd-a251-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-a253-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
08a91e70-3ddc-11dd-a250-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-a24e-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 4
fe0acd60-3ddc-11dd-abe0-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 4
08a91e70-3ddc-11dd-a24f-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 4
08a91e70-3ddc-11dd-a255-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
fe0acd60-3ddc-11dd-abe1-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 4
08a91e70-3ddc-11dd-a254-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 4
fe0acd60-3ddc-11dd-abdf-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
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