Brightway Flows 1.0
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Tomelukast

fo-dca2aa46edf6d297

Identity

Type
Neutral molecule
CAS
88107-10-2
EC
635-828-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Tomelukast

Alternative labels

11

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MWYHLEQJTQJHSS-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H22N4O3/c1-3-6-13-14(9-8-12(11(2)21)16(13)22)23-10-5-4-7-15-17-19-20-18-15/h8-9,22H,3-7,10H2,1-2H3,(H,17,18,19,20)
IUPAC name chemrof:IUPAC_name 1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone
Molecular formula chemrof:molecular_formula C16H22N4O3
Molecular mass chemrof:molecular_mass 318.377
Monoisotopic mass chemrof:monoisotopic_mass 318.16919, 318.169191
SMILES string chemrof:smiles_string CCCc1c(OCCCCc2nnn[nH]2)ccc(C(C)=O)c1O

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
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=88107-10-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:75310 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.163.680 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7020344 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB20018 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL162358 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/59762X5CLS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J22.986E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D02851 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D02851 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-3675 enrich_references.chebi_xrefs
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C74135 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/3969 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12429577 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18031150 enrich_references.chebi_xrefs
reaxys reaxys:4238438 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q27145209 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
64b1ce35-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
08a91e70-3ddc-11dd-9b77-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
62021c1e-1e30-49f4-aa78-341d536e4824 Environmental → Air → Indoor EF 3.1 kg 2
08a91e70-3ddc-11dd-9b76-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
08a91e70-3ddc-11dd-9b78-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
08a91e70-3ddc-11dd-9b75-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9b73-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-aeb7-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
08a91e70-3ddc-11dd-9b74-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
08a91e70-3ddc-11dd-9b7a-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-8cb7-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
08a91e70-3ddc-11dd-9b79-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
ee21303dc6d3ae4d30b8366925271ef1d233f030 Environmental → Water → Unconfined aquifer stepwise algorithm addition kg 0
08a91e70-3ddc-11dd-9b7b-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 
{
  "flow_object_id": "fo-dca2aa46edf6d297",
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