Temazepam
fo-fa4f5b797ae18b01
Identity
- Type
- Neutral molecule
- CAS
- 846-50-4
- EC
- 212-688-1
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
31- (RS)-Temazepam
- (±)-Temazepam
- 1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one
- 2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-
- 3-Hydroxydiazepam
- 7-Chloro-1,3-dihydro-1-methyl-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one
- 7-Chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one
- 7-Chloro-1,3-dihydro-5-phenyl-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one
- 7-Chloro-3-hydroxy-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine
- Crisonar
- Euhypnos
- Euipnos
- Gelthix
- levanxene
- levanxol
- MeSH ID: D013693
- Methyloxazepam
- N-Methyloxazepam
- Normison
- Oxydiazepam
- Perdorm
- Planum
- Racemic temazepam
- Remestan
- Restoril
- Restoril (TN)
- Ro 5-5345
- Ro 5-5354
- Signopam
- Tenox
- Tenox (pharmaceutical)
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | SEQDDYPDSLOBDC-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3 |
| IUPAC name chemrof:IUPAC_name | 1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one |
| Molecular formula chemrof:molecular_formula | C16H13ClN2O2 |
| Molecular mass chemrof:molecular_mass | 300.745 |
| Monoisotopic mass chemrof:monoisotopic_mass | 300.066555, 300.06656 |
| SMILES string chemrof:smiles_string | CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21 |
Known URLs
25Where 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=846-50-4 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9435 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.011.535 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID8021309 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB00231 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:2585 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/2585 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=246303 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL967 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CHB1QD2QSS | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0014376 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.138B | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C07125 | enrich_references.chebi_xrefs |
| KEGG | https://www.genome.jp/entry/D00370 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C07125 | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/D00370 | enrich_references.pubchem_identifier_url |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42633 | enrich_references.pubchem_identifier_url |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29488 | enrich_references.pubchem_identifier_url |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA451608 | enrich_references.pubchem_identifier_url |
| pharos.nih.gov | https://pharos.nih.gov/ligands/Q4CA3TGL2PVD | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL967 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/5391 | enrich_references.pubchem_compound |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/10355 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q414796 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Temazepam | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 3aeee95a-5b9f-4999-b601-1de41cb0fec2 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 0 |
| a8198043-88f8-40f3-89d5-560e8abf3b86 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 0 |
| a7a2d05a-4b61-4177-a86d-6ec0614dbebe | Environmental → Air → Indoor | EF 3.1 | kg | 0 |
| 72301149-9c0d-40c9-984f-ffde001ceea5 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| cbbb8ade-bb49-4d1b-9c16-9081f2ccf709 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 0 |
| 0961ea8b-7bdc-438e-9944-a3cb4a0c5df2 | Environmental → Air → Unknown | EF 3.1 | kg | 0 |
| 4e5db0fa-070c-4589-88a4-28f75ecdb97a | Environmental → Ground → Agricultural | EF 3.1 | kg | 0 |
| cc19094b-079a-4fbc-9e39-5c6dd2e922fe | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 0 |
| e2d64ed1-405d-4204-be2c-f892deece1b1 | Environmental → Ground → Unknown | EF 3.1 | kg | 0 |
| ff7ce704-445a-4ea3-9080-9848a01b4c22 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| a3551e6a-64a9-44de-b73f-b3e51f7f4d61 | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 8d9b1db5-12be-402b-908f-a99100042488 | Environmental → Water → Surface water | EF 3.1 | kg | 0 |
| 217aea75-7262-40d0-b64f-cda0ccad333b | Environmental → Water → Unknown | EF 3.1 | kg | 0 |
History
Everything that changed this substance (56 changes)
Full record
Flow object JSON
{
"flow_object_id": "fo-fa4f5b797ae18b01",
"prefLabel": [
{
"@value": "Temazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "bootstrap_labels",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "legacy name field"
}
}
],
"altLabel": [
{
"@value": "(RS)-Temazepam",
"@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_9435"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "(±)-Temazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "2H-1,4-Benzodiazepin-2-one, 7-chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "3-Hydroxydiazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7-Chloro-1,3-dihydro-1-methyl-3-hydroxy-5-phenyl-2H-1,4-benzodiazepin-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7-Chloro-1,3-dihydro-3-hydroxy-1-methyl-5-phenyl-2H-1,4-benzodiazepin-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7-Chloro-1,3-dihydro-5-phenyl-3-hydroxy-1-methyl-2H-1,4-benzodiazepin-2-one",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "7-Chloro-3-hydroxy-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepine",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Crisonar",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Euhypnos",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Euipnos",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Gelthix",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "levanxene",
"@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_9435"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "levanxol",
"@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_9435"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "MeSH ID: D013693",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Methyloxazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "N-Methyloxazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Normison",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Oxydiazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Perdorm",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Planum",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Racemic temazepam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Remestan",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Restoril",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Restoril (TN)",
"@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_9435"
],
"prov:wasDerivedFrom": "chebi synonym match"
}
},
{
"@value": "Ro 5-5345",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Ro 5-5354",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Signopam",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tenox",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
},
{
"@value": "Tenox (pharmaceutical)",
"@language": "en",
"@lang": "en",
"provenance": {
"prov:wasGeneratedBy": "consensus_match",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CAS:846-50-4",
"EF 3.1",
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"prov:wasDerivedFrom": "common chemistry CAS lookup"
}
}
],
"properties": {
"https://w3id.org/chemrof/molecular_formula": {
"@id": "https://w3id.org/chemrof/molecular_formula",
"@value": [
"C16H13ClN2O2"
],
"attested_by": {
"C16H13ClN2O2": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular formula",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391"
],
"prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
]
},
"https://w3id.org/chemrof/smiles_string": {
"@id": "https://w3id.org/chemrof/smiles_string",
"rdfs:label": "SMILES",
"@value": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
],
"attested_by": {
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_string": {
"@id": "https://w3id.org/chemrof/inchi2d_string",
"rdfs:label": "InChI",
"@value": [
"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3"
],
"provenance": [
{
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
],
"attested_by": {
"InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3": [
"opsin_iupac",
"rdkit_post_consensus"
]
}
},
"https://w3id.org/chemrof/inchi2d_key_string": {
"@id": "https://w3id.org/chemrof/inchi2d_key_string",
"@value": [
"SEQDDYPDSLOBDC-UHFFFAOYSA-N"
],
"attested_by": {
"SEQDDYPDSLOBDC-UHFFFAOYSA-N": [
"enrich_references.chebi_semantic",
"enrich_references.pubchem_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "InChIKey",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.inchi_key_string"
},
{
"prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391"
],
"prov:wasDerivedFrom": "pubchem.props.InChIKey"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
]
},
"https://w3id.org/chemrof/molecular_mass": {
"@id": "https://w3id.org/chemrof/molecular_mass",
"@value": [
300.745
],
"attested_by": {
"300.745": [
"enrich_references.chebi_semantic",
"rdkit_post_consensus"
]
},
"rdfs:label": "Molecular mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.mass"
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
]
},
"https://w3id.org/chemrof/monoisotopic_mass": {
"@id": "https://w3id.org/chemrof/monoisotopic_mass",
"@value": [
300.066555,
300.06656
],
"attested_by": {
"300.06656": [
"enrich_references.chebi_semantic"
],
"300.066555": [
"rdkit_post_consensus",
"rdkit_pre_consensus"
]
},
"rdfs:label": "Monoisotopic mass",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
"provenance": [
{
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
},
{
"prov:wasGeneratedBy": "rdkit_pre_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
},
{
"prov:wasGeneratedBy": "rdkit_post_consensus",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CN1C(=O)C(O)N=C(c2ccccc2)c2cc(Cl)ccc21"
]
}
]
},
"https://w3id.org/chemrof/elemental_charge": {
"@id": "https://w3id.org/chemrof/elemental_charge",
"@value": [
0
],
"attested_by": {
"0": [
"enrich_references.chebi_semantic"
]
},
"rdfs:label": "Elemental charge",
"http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/NUM",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_semantic",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.basic_property_values.charge"
}
},
"https://w3id.org/chemrof/IUPAC_name": {
"@id": "https://w3id.org/chemrof/IUPAC_name",
"rdfs:label": "IUPAC name",
"@value": [
"1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one"
],
"provenance": {
"prov:wasGeneratedBy": "opsin_iupac",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one"
]
},
"attested_by": {
"1-Methyl-3-hydroxy-5-phenyl-7-chloro-1,3-dihydro-2H-1,4-benzodiazepin-2-one": [
"opsin_iupac"
]
}
}
},
"references": [
{
"@id": "drugcentral:2585",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J7.138B",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://chem.echa.europa.eu/100.011.535",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=846-50-4",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://comptox.epa.gov/dashboard/DTXSID8021309",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://drugcentral.org/drugcard/2585",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=246303",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://en.wikipedia.org/wiki/Temazepam",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CHB1QD2QSS",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://hmdb.ca/metabolites/HMDB0014376",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C29488",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://pharos.nih.gov/ligands/Q4CA3TGL2PVD",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://platform.opentargets.org/drug/CHEMBL967",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://pubchem.ncbi.nlm.nih.gov/compound/5391",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_compound",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.by_cas[846-50-4]"
}
},
{
"@id": "https://rxnav.nlm.nih.gov/id/rxnorm/10355",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.drugbank.ca/drugs/DB00231",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:9435",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_id_link",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.id"
}
},
{
"@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL967",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.genome.jp/entry/C07125",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.genome.jp/entry/D00370",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.chebi_xrefs",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"http://purl.obolibrary.org/obo/CHEBI_9435"
],
"prov:wasDerivedFrom": "chebi.xrefs_urls"
}
},
{
"@id": "https://www.kegg.jp/entry/C07125",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.kegg.jp/entry/D00370",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42633",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.pharmgkb.org/chemical/PA451608",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
},
{
"@id": "https://www.wikidata.org/wiki/Q414796",
"provenance": {
"prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"CID:5391;CAS:846-50-4"
],
"prov:wasDerivedFrom": "pubchem.identifiers[846-50-4]"
}
}
],
"created_from": {
"resolver": "hybrid_name_cas_v1",
"seed_uuid": "0961ea8b-7bdc-438e-9944-a3cb4a0c5df2",
"seed_source": "EF 3.1",
"semantic_typing": {
"rule": "neutral_molecule",
"reason": "",
"types": [
"https://w3id.org/chemrof/NeutralMolecule"
],
"provenance": {
"prov:wasGeneratedBy": "semantic_typing.classify",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
}
}
},
"classifications": {
"http://semanticscience.org/resource/CHEMINF_000446": {
"@value": [
"846-50-4"
],
"rdfs:seeAlso": [
"https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
],
"http://www.w3.org/2004/02/skos/core#exactMatch": [
{
"@id": "https://commonchemistry.cas.org/detail?cas_rn=846-50-4"
}
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "cas_numbers"
}
},
"http://semanticscience.org/resource/CHEMINF_000447": {
"@value": [
"212-688-1"
],
"rdfs:seeAlso": [
"https://echa.europa.eu/search-for-chemicals?query=212-688-1"
],
"provenance": {
"prov:wasGeneratedBy": "hybrid_name_cas_v1",
"prov:wasAttributedTo": "consensus-flow-list",
"prov:hadPrimarySource": [
"EF 3.1"
],
"prov:wasDerivedFrom": "ec_numbers"
}
}
},
"origin_qualifier": null,
"parent_flow_object_id": null,
"parent_intervention_id": null,
"@type": [
"https://w3id.org/chemrof/NeutralMolecule"
]
}
Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works