Brightway Flows 1.0
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Phenethyl Isothiocyanate

fo-9716f8fa13d60b35

Identity

Type
Neutral molecule
CAS
2257-09-2
EC
218-855-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Phenethyl Isothiocyanate

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string IZJDOKYDEWTZSO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C9H9NS/c11-8-10-7-6-9-4-2-1-3-5-9/h1-5H,6-7H2
IUPAC name chemrof:IUPAC_name Phenethyl Isothiocyanate
Molecular formula chemrof:molecular_formula C9H9NS
Molecular mass chemrof:molecular_mass 163.245
Monoisotopic mass chemrof:monoisotopic_mass 163.04557
SMILES string chemrof:smiles_string S=C=NCCc1ccccc1

Known URLs

33

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=2257-09-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:351346 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.142 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5021120 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB12695 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=87868 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL151649 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/phenethyl-isothiocyanate enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6U7TFK75KV enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0038445 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J41.504I enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-4926 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=48202 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C2233 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/YGFQ82TXHLUS enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL151649 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16741 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/10636242 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16800772 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19376091 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20371259 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21702500 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21712538 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21739479 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21815843 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22174033 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22266918 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22308101 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22351438 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7562599 enrich_references.chebi_xrefs
reaxys reaxys:2084162 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q7181339 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phenethyl_isothiocyanate enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
3f1f6154-ecc6-4085-bd8f-7451fd55b7f9 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
5fc03099-c443-45fd-b36b-ea24c29d7c8f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1299b5cd-6d13-4434-aa86-2102ae5740ea Environmental → Air → Indoor EF 3.1 kg 2
191f9579-8671-4878-99ac-595e04b72561 Environmental → Air → Long-term EF 3.1 kg 0
35366883-4196-429b-a70c-770c89496866 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cb6230d4-14a2-4804-9006-146abb02f812 Environmental → Air → Unknown EF 3.1 kg 2
71086374-c303-41ad-af69-b9e5e01c5ee2 Environmental → Ground → Agricultural EF 3.1 kg 2
78915a8f-fb62-4d35-b9c5-faaef84c5f83 Environmental → Ground → Non-agricultural EF 3.1 kg 2
222837b2-fc9d-4bc4-8fe0-3c2868d3a4ce Environmental → Ground → Unknown EF 3.1 kg 2
a9f52c6e-6c03-44a7-aca6-4ef412e490b9 Environmental → Water → Long-term EF 3.1 kg 0
fe12ce07-b3d4-4cbc-a02b-d3e9d99daa72 Environmental → Water → Ocean EF 3.1 kg 2
83e1d903-23fc-4a89-b823-3f3c6a8960cf Environmental → Water → Surface water EF 3.1 kg 2
e07b9f53-e449-46fa-8be9-e77256253662 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-9716f8fa13d60b35",
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