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Tomelukast

UUID 08a91e70-3ddc-11dd-9b79-0050c2490048
Flow Object IDfo-dca2aa46edf6d297
Source EF 3.1
Context Environmental → Water → Surface water
CAS Numbers 88107-10-2
EC Numbers 635-828-7
prefLabel
Language Value Provenance
en Tomelukast
altLabel
Language Value Provenance
en 1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone
en 2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone
en LY171883
en tomelukastum
en 1-[2-Hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone
en 1-[2-Hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone
en Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-
en Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-
en LY 171883
Definitions
Language Value Provenance
en A member of the class of acetophenones that is 1-phenylethanone substituted at position 2 by a hydroxy group, a propyl group at position 3 and a 4-(1H-tetrazol-5-yl)butoxy group at position 4. A leukotriene antagonist, it exhibits anti-asthmatic activity.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey MWYHLEQJTQJHSS-UHFFFAOYSA-N
InChI 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 1-[2-hydroxy-3-propyl-4-[4-(2H-tetrazol-5-yl)butoxy]phenyl]ethanone, 1-[2-oxidanyl-3-propyl-4-[4-(2H-1,2,3,4-tetrazol-5-yl)butoxy]phenyl]ethanone
Molecular formula C16H22N4O3
Molecular mass 318.377
Monoisotopic mass 318.16919
SMILES CCCC1=C(C=CC(=C1O)C(=O)C)OCCCCC2=NNN=N2, CCCc1c(OCCCCc2nnnn2)ccc(C(C)=O)c1O

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 08a91e70-3ddc-11dd-9b79-0050c2490048 1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one Emissions/Emissions to water/Emissions to fresh water kg exactMatch

Consolidated Field Provenance

0 total PROV activity record(s) for this flow.

Field Change Count Latest Time Transformers Latest Comment
altLabel 2 consensus_match group_key=1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one||dimension=Environmental > media=Ground > geography=Agricultural; cas=88107-10-2; added Common Chemistry CAS names as altLabel: 1-[2-Hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone, 1-[2-Hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone, Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-, Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-, LY 171883; object_uuid=fo-dca2aa46edf6d297
cas_match_labels 1 consensus_match group_key=1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi']; cas_sources={'88107-10-2': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-dca2aa46edf6d297: {'88107-10-2': 'exactMatch'}
prefLabel 1 consensus_match cas=88107-10-2; cc_chebi_agreed_name='Tomelukast'; object_uuid=fo-dca2aa46edf6d297

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodySurface water

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Tomelukast', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=88107-10-2; cc_chebi_agreed_name='Tomelukast'; object_uuid=fo-dca2aa46edf6d297
altLabel [{'@value': '1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'LY171883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:LY171883', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'tomelukast', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:tomelukast', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'tomelukastum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:tomelukastum', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'LY171883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:LY171883', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'tomelukastum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:tomelukastum', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] cas=88107-10-2; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-dca2aa46edf6d297
altLabel [{'@value': '1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'LY171883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:LY171883', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'tomelukastum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:tomelukastum', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'original name retained as altLabel'}}] [{'@value': '1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:1-{2-hydroxy-3-propyl-4-[4-(1H-tetrazol-5-yl)butoxy]phenyl}ethanone', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:2'-hydroxy-3'-propyl-4'-(4-(1H-tetrazol-5-yl)butoxy)acetophenone", 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'LY171883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:LY171883', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'tomelukastum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:tomelukastum', 'http://purl.obolibrary.org/obo/CHEBI_75310', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '1-[2-Hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2', 'https://commonchemistry.cas.org/detail?cas_rn=88107-10-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '1-[2-Hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2', 'https://commonchemistry.cas.org/detail?cas_rn=88107-10-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2', 'https://commonchemistry.cas.org/detail?cas_rn=88107-10-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2', 'https://commonchemistry.cas.org/detail?cas_rn=88107-10-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'LY 171883', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:88107-10-2', 'https://commonchemistry.cas.org/detail?cas_rn=88107-10-2'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one||dimension=Environmental > media=Ground > geography=Agricultural; cas=88107-10-2; added Common Chemistry CAS names as altLabel: 1-[2-Hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone, 1-[2-Hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]ethanone, Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(1<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-, Ethanone, 1-[2-hydroxy-3-propyl-4-[4-(2<em>H</em>-tetrazol-5-yl)butoxy]phenyl]-, LY 171883; object_uuid=fo-dca2aa46edf6d297
cas_match_labels None {'88107-10-2': 'exactMatch'} group_key=1-{2-hydroxy-3-propyl-4-[4-(2h-1,2,3,4-tetrazol-5-yl)butoxy]phenyl}ethan-1-one||dimension=Environmental > media=Ground > geography=Agricultural; group_sources=['chebi']; cas_sources={'88107-10-2': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-dca2aa46edf6d297: {'88107-10-2': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

{
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  "name": null,
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  "general_comment": null,
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  "unit": "kg",
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      "characterization_factor": 1.639e-6
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      "impact_indicator": "Comparative Toxic Unit for human (CTUh) ",
      "characterization_factor": 1.639e-6
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