Pseudoephedrine
fo-44807feed9a74857
Identity
- Type
- Neutral molecule
- CAS
- 90-82-4
- EC
- 202-018-6
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
36- (+) threo-2-(methylamino)-1-phenyl-1-propanol
- (+)-(1S,2S)-Pseudoephedrine
- (+)-Pseudoephedrine
- (+)-psi-Ephedrine
- (+)-threo-Ephedrine
- (+)-ψ-Ephedrine
- (1S,2S)-(+)-Pseudoephedrine
- (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol
- (1S,2S)-Ephedrine
- (1S,2S)-Pseudoephedrine
- (S,S)-2-Methylamino-1-phenylpropan-1-ol
- (αS)-α-[(1S)-1-(Methylamino)ethyl]benzenemethanol
- 2-(Methylamino)-1-phenyl-1-propanol
- 2-(methylamino)-1-phenylpropan-1-ol
- Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αS)-
- Benzenemethanol, α-[1-(methylamino)ethyl]-, [S-(R*,R*)]-
- d-Isoephedrine
- d-Pseudoephedrine
- d-psi-2-Methylamino-1-phenyl-1-propanol
- d-psi-Ephedrine
- d-ψ-Ephedrine
- Isoephedrine
- L(+)-psi-Ephedrine
- L(+)-ψ-Ephedrine
- L-(+)-Pseudoephedrine
- Lopac E 3250
- MeSH ID: D054199
- pseudoefedrina
- Pseudoephedrine D-form
- Pseudoephedrine, (+)-
- pseudoephedrinum
- Psi-ephedrin
- Psi-ephedrine
- trans-Ephedrine
- ψ-Ephedrine
- ψ-Ephedrine, (+)-
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | KWGRBVOPPLSCSI-WCBMZHEXSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H15NO/c1-8(11-2)10(12)9-6-4-3-5-7-9/h3-8,10-12H,1-2H3/t8-,10+/m0/s1 |
| Isomeric SMILES string chemrof:isomeric_smiles_string | CN[C@@H](C)[C@@H](O)c1ccccc1 |
| IUPAC name chemrof:IUPAC_name | (1S,2S)-2-(methylamino)-1-phenylpropan-1-ol |
| Molecular formula chemrof:molecular_formula | C10H15NO |
| Molecular mass chemrof:molecular_mass | 165.236 |
| Monoisotopic mass chemrof:monoisotopic_mass | 165.11536, 165.115364 |
| SMILES string chemrof:smiles_string | CNC(C)C(O)c1ccccc1 |
Known URLs
44Where 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=90-82-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:51209 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.001.835 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID0023537 | enrich_references.pubchem_identifier_url |
| DrugBank | https://go.drugbank.com/drugs/DB00852 | enrich_references.chebi_xrefs |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00852 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:2326 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/2326 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1590 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7CUC9DDI9F | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0001943 | enrich_references.chebi_xrefs |
| hts.usitc.gov | https://hts.usitc.gov/search?query=2939.42.00.00 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.171K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C02765 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D08449 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C02765 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D08449 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00031097 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-3885 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37948 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-9954 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61914 | enrich_references.pubchem_identifier_url |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA451170 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/1HFKNVHKHTY2 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1590 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/7028 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=011904 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/11153535 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/12199969 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/15532139 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16410207 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16531903 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/16965375 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17230461 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/17316256 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/26708626 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/26762956 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/26888635 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/27168748 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/27179610 | enrich_references.chebi_xrefs |
| reaxys | reaxys:2414132 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/8896 | enrich_references.pubchem_identifier_url |
| wikidata.org | https://www.wikidata.org/wiki/Q263958 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Pseudoephedrine | enrich_references.chebi_xrefs |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| de758bca-802c-443c-839c-c15ca39a38b6 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| c5aa45b2-1645-4aee-a2e5-47f44eb7e33c | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 076d1575-2ef0-4d67-936d-cbd1b5340746 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 992a059d-3f5b-4911-9192-b918a92ca842 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 29ba5ac7-348e-4c0a-a688-d355d4a192a9 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 0747e0ba-870f-4836-9bb7-3fba61138cc4 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| c3d22c82-8b7b-4cc1-af8e-9bac50c302ab | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| e7cee229-fb5d-4142-8577-9c800782e247 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| b0975fcd-16c5-43ff-8842-f98df4e48a62 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| e75390a0-cb7e-4ef4-81b7-7de799f10b9e | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| e08f2a75-bbf1-4847-a7b5-59a163ee5ded | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 71ebf7b7-6fd5-449d-beb3-c658815cabf4 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 2e4a837f-ec2d-45f2-84ae-d6efde34f0e9 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-44807feed9a74857",
"prefLabel": [
{
"@value": "Pseudoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1"
],
"prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
}
}
],
"altLabel": [
{
"@value": "(+) threo-2-(methylamino)-1-phenyl-1-propanol",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(+)-(1S,2S)-Pseudoephedrine",
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"@lang": "en",
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"EF 3.1",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(+)-Pseudoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(+)-psi-Ephedrine",
"@language": "en",
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"provenance": {
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],
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}
},
{
"@value": "(+)-threo-Ephedrine",
"@language": "en",
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"provenance": {
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"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(+)-ψ-Ephedrine",
"@language": "en",
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"provenance": {
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"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(1S,2S)-(+)-Pseudoephedrine",
"@language": "en",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol",
"@language": "en",
"@lang": "en",
"provenance": {
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"EF 3.1",
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],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(1S,2S)-Ephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(1S,2S)-Pseudoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
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"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(S,S)-2-Methylamino-1-phenylpropan-1-ol",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "(αS)-α-[(1S)-1-(Methylamino)ethyl]benzenemethanol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2-(Methylamino)-1-phenyl-1-propanol",
"@language": "en",
"@lang": "en",
"provenance": {
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"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "2-(methylamino)-1-phenylpropan-1-ol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "original name retained as altLabel"
}
},
{
"@value": "Benzenemethanol, α-[(1S)-1-(methylamino)ethyl]-, (αS)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
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"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Benzenemethanol, α-[1-(methylamino)ethyl]-, [S-(R*,R*)]-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "d-Isoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "d-Pseudoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
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"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "d-psi-2-Methylamino-1-phenyl-1-propanol",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "d-psi-Ephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "d-ψ-Ephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Isoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "L(+)-psi-Ephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "L(+)-ψ-Ephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "L-(+)-Pseudoephedrine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Lopac E 3250",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "MeSH ID: D054199",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "pseudoefedrina",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Pseudoephedrine D-form",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1",
"http://purl.obolibrary.org/obo/CHEBI_51209"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Pseudoephedrine, (+)-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:90-82-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=90-82-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "pseudoephedrinum",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "chebi_altlabels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
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