Consensus flow list

Ethionine

fo-6eb901fc80443c54

Identity

Type
Neutral molecule
CAS
13073-35-3
EC
235-966-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Ethionine

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string GGLZPLKKBSSKCX-YFKPBYRVSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H13NO2S/c1-2-10-4-3-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCSCC[C@H](N)C(=O)O
IUPAC name chemrof:IUPAC_name Ethionine
Molecular formula chemrof:molecular_formula C6H13NO2S
Molecular mass chemrof:molecular_mass 163.242
Monoisotopic mass chemrof:monoisotopic_mass 163.0667
SMILES string chemrof:smiles_string CCSCCC(N)C(=O)O

Known URLs

21

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=13073-35-3 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4886 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.682 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5020578 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL203187 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/WX1BN24WZT enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.260F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C11227 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C11227 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=53164 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=ETHIONINE enrich_references.chebi_xrefs
pdb-ccd pdb-ccd:ESC enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/25674 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/1257599 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6784200 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8067474 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/890687 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/975026 enrich_references.chebi_xrefs
reaxys reaxys:1722528 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q5403506 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Ethionine enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
29066281-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9f9a-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7f5852ee-564f-46c0-8729-5ae90460e04d Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9f99-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9f9b-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9f98-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-9000-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-9002-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9f97-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9f9d-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9003-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9f9c-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-9001-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (58 changes)

Open the changes page

Full record

Flow object JSON 
{
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