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Pinoxaden

UUID fbe5476e-43d1-4e26-b637-3ccd5cb254d5
Flow Object IDfo-62ff864fa60401b7
Source EF 3.1
Context Environmental → Water → Ocean
CAS Numbers 243973-20-8
EC Numbers 635-361-9
prefLabel ⓘ
Language Value Provenance
en Pinoxaden
altLabel ⓘ
Language Value Provenance
en 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate
en 8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate
en NewAxial
en Propanoic acid, 2,2-dimethyl-, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7<em>H</em>-pyrazolo[1,2-<em>d</em>][1,4,5]oxadiazepin-9-yl ester
Definitions
Language Value Provenance
en A pyrazolooxadiazepine that is 7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin which is substituted at positions 8 and 9 by 2,6-diethyl-4-methylphenyl and pivaloyloxy groups, respectively. A pro-herbicide (by hydrolysis of the pivalate ester to give the corresponding enol), it is used for control of grass weeds in cereal crops.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey MGOHCFMYLBAPRN-UHFFFAOYSA-N
InChI InChI=1S/C23H32N2O4/c1-7-16-13-15(3)14-17(8-2)18(16)19-20(26)24-9-11-28-12-10-25(24)21(19)29-22(27)23(4,5)6/h13-14H,7-12H2,1-6H3
IUPAC name 2,2-dimethylpropanoic acid [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] ester, 2,2-dimethylpropionic acid [8-(2,6-diethyl-4-methyl-phenyl)-7-keto-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] ester, [8-(2,6-diethyl-4-methyl-phenyl)-7-oxidanylidene-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate, [8-(2,6-diethyl-4-methyl-phenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate, [8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydropyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl] 2,2-dimethylpropanoate
Molecular formula C23H32N2O4
Molecular mass 400.519
Monoisotopic mass 400.23621
SMILES CCC1=CC(=CC(=C1C2=C(N3CCOCCN3C2=O)OC(=O)C(C)(C)C)CC)C, CCc1cc(C)cc(CC)c1-c1c(OC(=O)C(C)(C)C)n2n(c1=O)CCOCC2

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 fbe5476e-43d1-4e26-b637-3ccd5cb254d5 pinoxaden (iso); 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 pinoxaden (iso); 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate Emissions/Emissions to water/Emissions to sea 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=pinoxaden(iso);8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl2,2-dimethylpropanoate||dimension=Environmental > media=Water > water_body=Surface water; cas=243973-20-8; added Common Chemistry CAS names as altLabel: NewAxial, Propanoic acid, 2,2-dimethyl-, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7<em>H</em>-pyrazolo[1,2-<em>d</em>][1,4,5]oxadiazepin-9-yl ester; object_uuid=fo-62ff864fa60401b7
cas_match_labels 1 — consensus_match group_key=pinoxaden(iso);8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl2,2-dimethylpropanoate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi']; cas_sources={'243973-20-8': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-62ff864fa60401b7: {'243973-20-8': 'exactMatch'}
prefLabel 1 — consensus_match cas=243973-20-8; cc_chebi_agreed_name='Pinoxaden'; object_uuid=fo-62ff864fa60401b7

Context Attributes

AttributeValue
dimensionEnvironmental
mediaWater
water_bodyOcean

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': 'Pinoxaden (iso); 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Pinoxaden', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:243973-20-8'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=243973-20-8; cc_chebi_agreed_name='Pinoxaden'; object_uuid=fo-62ff864fa60401b7
altLabel [{'@value': '8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Pinoxaden (iso); 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@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=243973-20-8; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-62ff864fa60401b7
altLabel [{'@value': '8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'Pinoxaden (iso); 8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@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': '8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropanoate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:8-(2,6-diethyl-p-tolyl)-1,2,4,5-tetrahydro-7-oxo-7H-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl 2,2-dimethylpropionate', 'http://purl.obolibrary.org/obo/CHEBI_83524', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'NewAxial', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:243973-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=243973-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Propanoic acid, 2,2-dimethyl-, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7<em>H</em>-pyrazolo[1,2-<em>d</em>][1,4,5]oxadiazepin-9-yl ester', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:243973-20-8', 'https://commonchemistry.cas.org/detail?cas_rn=243973-20-8'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=pinoxaden(iso);8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl2,2-dimethylpropanoate||dimension=Environmental > media=Water > water_body=Surface water; cas=243973-20-8; added Common Chemistry CAS names as altLabel: NewAxial, Propanoic acid, 2,2-dimethyl-, 8-(2,6-diethyl-4-methylphenyl)-1,2,4,5-tetrahydro-7-oxo-7<em>H</em>-pyrazolo[1,2-<em>d</em>][1,4,5]oxadiazepin-9-yl ester; object_uuid=fo-62ff864fa60401b7
cas_match_labels None {'243973-20-8': 'exactMatch'} group_key=pinoxaden(iso);8-(2,6-diethyl-4-methylphenyl)-7-oxo-1,2,4,5-tetrahydro-7h-pyrazolo[1,2-d][1,4,5]oxadiazepin-9-yl2,2-dimethylpropanoate||dimension=Environmental > media=Water > water_body=Surface water; group_sources=['chebi']; cas_sources={'243973-20-8': ['chebi']}; assigned CAS labels from group consensus; object_uuid=fo-62ff864fa60401b7: {'243973-20-8': 'exactMatch'}

PROV-O Consensus Activity Trail

No PROV-O consensus activities found for this flow.

Full Flow JSON

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