Consensus flow list

Etomidate

fo-e2584c7c35e0a793

Identity

Type
Neutral molecule
CAS
33125-97-2
EC
251-385-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
58 across every transformer

Structure

Structure diagram for Etomidate

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

Alternative labels

22

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NPUKDXXFDDZOKR-LLVKDONJSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H16N2O2/c1-3-18-14(17)13-9-15-10-16(13)11(2)12-7-5-4-6-8-12/h4-11H,3H2,1-2H3/t11-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCOC(=O)c1cncn1[C@H](C)c1ccccc1
IUPAC name chemrof:IUPAC_name (R)-(+)-1-(alpha-methylbenzyl)imidazole-5-carboxylic acid ethyl ester
Molecular formula chemrof:molecular_formula C14H16N2O2
Molecular mass chemrof:molecular_mass 244.294
Monoisotopic mass chemrof:monoisotopic_mass 244.121178, 244.12118
SMILES string chemrof:smiles_string CCOC(=O)c1cncn1C(C)c1ccccc1

Known URLs

29

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=33125-97-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:4910 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.046.700 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5023033 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00292 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00292 enrich_references.pubchem_identifier_url
drugcentral drugcentral:1109 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/1109 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL681 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Z22628B598 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014437 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J17.549H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C07522 enrich_references.chebi_xrefs
KEGG https://www.genome.jp/entry/D00548 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C07522 enrich_references.pubchem_identifier_url
kegg.jp https://www.kegg.jp/entry/D00548 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-37126 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42681 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C47527 enrich_references.pubchem_identifier_url
patent patent:DE2609573 enrich_references.chebi_xrefs
patent patent:US3991072 enrich_references.chebi_xrefs
pharos.nih.gov https://pharos.nih.gov/ligands/VQGGC11AF8PL enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL681 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/667484 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/12646036 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18348518 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/4177 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q418445 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Etomidate enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
262e5d24-b217-4103-b672-43f503413611 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
98b5bf7f-63b6-4aa1-a3fc-eb2bc3eb7733 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
435e3c9c-ce56-48b6-9377-13fe8c94dac5 Environmental → Air → Indoor EF 3.1 kg 2
11db881a-25d8-4e1e-a08b-d224af0805f9 Environmental → Air → Long-term EF 3.1 kg 0
cb1237e2-b0a2-40b9-ac18-dd394603ecec Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
cdefd23c-03d1-418a-8790-4f0ee4e890c3 Environmental → Air → Unknown EF 3.1 kg 2
b4623d92-d85c-4265-a6a5-a1ee1327a6ba Environmental → Ground → Agricultural EF 3.1 kg 2
cf5b45f1-7258-48f5-84e7-875b371aa946 Environmental → Ground → Non-agricultural EF 3.1 kg 2
3d59f3ad-8622-4612-b052-1988cac25d6e Environmental → Ground → Unknown EF 3.1 kg 2
baf2353e-bb0c-4aa3-9161-c74f332eecbe Environmental → Water → Long-term EF 3.1 kg 0
91b02750-4350-40b1-86aa-e3c70a9eb9ef Environmental → Water → Ocean EF 3.1 kg 2
bbef91b1-ea40-407a-99d1-f1bc4dfca849 Environmental → Water → Surface water EF 3.1 kg 2
56f7e39a-0dc4-4e5c-b38d-e1ec58f6b985 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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    },
    {
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      "@value": "(R)-Ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate",
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      "@value": "1H-Imidazole-5-carboxylic acid 1-[(1R)-1-phenylethyl]-, ethyl ester",
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    {
      "@value": "Amidate (pharmaceutical)",
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      "@value": "d-Etomidate",
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    },
    {
      "@value": "Hypnomidate",
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      "@value": "Imidazole-5-carboxylic acid, 1-(α-methylbenzyl)-, ethyl ester, (R)-(+)-",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Lipuro",
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      "provenance": {
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        ],
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      }
    },
    {
      "@value": "MeSH ID: D005045",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propiscin",
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      "@lang": "en",
      "provenance": {
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    },
    {
      "@value": "R-(+)-ethyl 1-(1-phenylethyl)-1H-imidazole-5-carboxylate",
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    },
    {
      "@value": "R-(+)-Etomidate",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Radenarcon",
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