Consensus flow list

L-5-morpholinomethyl-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone Hydrochloride

fo-cf22d2dcb45207b4

Identity

Type
Chemical salt
CAS
3031-51-4
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for L-5-morpholinomethyl-3-[(5-nitrofurfurylidene)amino]-2-oxazolidinone Hydrochloride

This substance carries 3 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PPSVFZXMDMUIGB-FJUODKGNSA-N, PPSVFZXMDMUIGB-MERQFXBCSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H/b14-7+;, InChI=1S/C13H16N4O6.ClH/c18-13-16(14-7-10-1-2-12(22-10)17(19)20)9-11(23-13)8-15-3-5-21-6-4-15;/h1-2,7,11H,3-6,8-9H2;1H/t11-;/m0./s1
Isomeric SMILES string chemrof:isomeric_smiles_string C1COCCN1CC2CN(C(=O)O2)/N=C/C3=CC=C(O3)[N+](=O)[O-].Cl, C1COCCN1C[C@H]2CN(C(=O)O2)N=CC3=CC=C(O3)[N+](=O)[O-].Cl
IUPAC name chemrof:IUPAC_name (5S)-5-(4-morpholinylmethyl)-3-[(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone;hydrochloride, (5S)-5-(morpholin-4-ylmethyl)-3-[(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride, (5S)-5-(morpholinomethyl)-3-[(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one;hydrochloride, 5-(4-morpholinylmethyl)-3-[(E)-(5-nitro-2-furanyl)methylideneamino]-2-oxazolidinone;hydrochloride, 5-(morpholin-4-ylmethyl)-3-[(E)-(5-nitrofuran-2-yl)methylideneamino]-1,3-oxazolidin-2-one;hydrochloride, 5-(morpholinomethyl)-3-[(E)-(5-nitro-2-furyl)methyleneamino]oxazolidin-2-one;hydrochloride
Molecular formula chemrof:molecular_formula C13H17ClN4O6
Molecular mass chemrof:molecular_mass 360.754
Monoisotopic mass chemrof:monoisotopic_mass 360.083662
SMILES string chemrof:smiles_string Cl.O=C1OC(CN2CCOCC2)CN1N=Cc1ccc([N+](=O)[O-])o1

Known URLs

11

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=13146-28-6 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=3031-51-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.064 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4020909 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL538843 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/37Q02H7JT2 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C217928 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5284428 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/9576185 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27256693 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q81976205 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
1f314b94-6556-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4d9a8790-3ddd-11dd-9608-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a9c0bde7-a25c-4ee6-9268-23cd0dd1fecb Environmental → Air → Indoor EF 3.1 kg 2
fe0acd60-3ddc-11dd-9eac-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9609-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fe0acd60-3ddc-11dd-9eab-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 2
fe0acd60-3ddc-11dd-9ea9-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 2
4d9a8790-3ddd-11dd-960d-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 2
fe0acd60-3ddc-11dd-9eaa-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 2
4d9a8790-3ddd-11dd-960b-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-960e-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 2
4d9a8790-3ddd-11dd-960a-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 2
4d9a8790-3ddd-11dd-960c-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON 
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