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Sorafenib

UUID 1f0d7fdc-f775-4077-8126-d3be513a4441
Flow Object IDfo-505e326e41db0eed
Source EF 3.1
Context Environmental → Air → Unknown
CAS Numbers 284461-73-0
EC Numbers 608-209-4
prefLabel ⓘ
Language Value Provenance
en Sorafenib
altLabel ⓘ
Language Value Provenance
en 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide
en N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea
en sorafenibum
en 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-
en 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-2-pyridinecarboxamide
en <em>N</em>-[4-Chloro-3-(trifluoromethyl)phenyl]-<em>N</em>′-[4-[2-(<em>N</em>-methylcarbamoyl)-4-pyridyloxy]phenyl]urea
en BAY 43-9006
en Nevaxar
Definitions
Language Value Provenance
en A member of the class of phenylureas that is urea in which one of the nitrogens is substituted by a 4-chloro-3-trifluorophenyl group while the other is substituted by a phenyl group which, in turn, is substituted at the para position by a [2-(methylcarbamoyl)pyridin-4-yl]oxy group.
References
Shared Properties
Predicate Value
Formal charge 0
InChIKey MLDQJTXFUGDVEO-UHFFFAOYSA-N
InChI InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,28,29,31)
IUPAC name 4-[4-[[4-chloranyl-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide, 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-picolinamide, 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methyl-pyridine-2-carboxamide, 4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide, 4-[4-[[[4-chloro-3-(trifluoromethyl)anilino]-oxomethyl]amino]phenoxy]-N-methyl-2-pyridinecarboxamide
Molecular formula C21H16ClF3N4O3
Molecular mass 464.831
Monoisotopic mass 464.0863
SMILES CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F, CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1

Source List References

List Version Source Flow UUID Source Flow Name
EF 3.1 1f0d7fdc-f775-4077-8126-d3be513a4441 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide

Concept Associations

Source List Source Flow Source Context Unit Match Type Conversion Provenance
EF 3.1 4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide Emissions/Emissions to air/Emissions to air, unspecified 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=4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide||dimension=Environmental > media=Ground > geography=Unknown; cas=284461-73-0; added Common Chemistry CAS names as altLabel: 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-, 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-2-pyridinecarboxamide, <em>N</em>-[4-Chloro-3-(trifluoromethyl)phenyl]-<em>N</em>′-[4-[2-(<em>N</em>-methylcarbamoyl)-4-pyridyloxy]phenyl]urea, BAY 43-9006, Nevaxar; object_uuid=fo-505e326e41db0eed
cas_match_labels 1 — consensus_match group_key=4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'pubchem']; cas_sources={'284461-73-0': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-505e326e41db0eed: {'284461-73-0': 'exactMatch'}
prefLabel 1 — consensus_match cas=284461-73-0; cc_chebi_agreed_name='Sorafenib'; object_uuid=fo-505e326e41db0eed

Context Attributes

AttributeValue
dimensionEnvironmental
mediaAir
strataUnknown

Consensus Changes

Field Old Value New Value Comment
prefLabel [{'@value': '4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'bootstrap_labels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['EF 3.1'], 'prov:wasDerivedFrom': 'legacy name field'}}] [{'@value': 'Sorafenib', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0'], 'prov:wasDerivedFrom': 'Common Chemistry / ChEBI primary name agreement'}}] cas=284461-73-0; cc_chebi_agreed_name='Sorafenib'; object_uuid=fo-505e326e41db0eed
altLabel [{'@value': '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sorafenib', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sorafenib', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sorafenibum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sorafenibum', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}] [{'@value': '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sorafenibum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sorafenibum', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide', '@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=284461-73-0; added original name as altLabel after CC/ChEBI rename; object_uuid=fo-505e326e41db0eed
altLabel [{'@value': '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sorafenibum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sorafenibum', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide', '@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': '4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': "N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ["label:N-(4-Chloro-3-(trifluoromethyl)phenyl)-N'-(4-(2-(N-methylcarbamoyl)-4-pyridyloxy)phenyl)urea", 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': 'sorafenibum', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'chebi_altlabels', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['label:sorafenibum', 'http://purl.obolibrary.org/obo/CHEBI_50924', 'EF 3.1'], 'prov:wasDerivedFrom': 'chebi synonym match'}}, {'@value': '2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0', 'https://commonchemistry.cas.org/detail?cas_rn=284461-73-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-2-pyridinecarboxamide', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0', 'https://commonchemistry.cas.org/detail?cas_rn=284461-73-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': '<em>N</em>-[4-Chloro-3-(trifluoromethyl)phenyl]-<em>N</em>′-[4-[2-(<em>N</em>-methylcarbamoyl)-4-pyridyloxy]phenyl]urea', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0', 'https://commonchemistry.cas.org/detail?cas_rn=284461-73-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'BAY 43-9006', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0', 'https://commonchemistry.cas.org/detail?cas_rn=284461-73-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}, {'@value': 'Nevaxar', '@language': 'en', 'source': {'prov:wasGeneratedBy': 'consensus_match', 'prov:wasAttributedTo': 'consensus-flow-list', 'prov:hadPrimarySource': ['CAS:284461-73-0', 'https://commonchemistry.cas.org/detail?cas_rn=284461-73-0'], 'prov:wasDerivedFrom': 'common chemistry CAS lookup'}}] group_key=4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide||dimension=Environmental > media=Ground > geography=Unknown; cas=284461-73-0; added Common Chemistry CAS names as altLabel: 2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-, 4-[4-[[[[4-Chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-<em>N</em>-methyl-2-pyridinecarboxamide, <em>N</em>-[4-Chloro-3-(trifluoromethyl)phenyl]-<em>N</em>′-[4-[2-(<em>N</em>-methylcarbamoyl)-4-pyridyloxy]phenyl]urea, BAY 43-9006, Nevaxar; object_uuid=fo-505e326e41db0eed
cas_match_labels None {'284461-73-0': 'exactMatch'} group_key=4-(4-((((4-chloro-3-(trifluoromethyl)phenyl)amino)carbonyl)amino)phenoxy)-n-methyl-2-pyridinecarboxamide||dimension=Environmental > media=Ground > geography=Unknown; group_sources=['chebi', 'pubchem']; cas_sources={'284461-73-0': ['chebi', 'pubchem']}; assigned CAS labels from group consensus; object_uuid=fo-505e326e41db0eed: {'284461-73-0': '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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  "context": {
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    "media": "Air",
    "strata": "Unknown"
  },
  "general_comment": null,
  "synonyms": [],
  "unit": "kg",
  "lcia_methods": [
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      "impact_category": "Aquatic eco-toxicity",
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      "name": "Ecotoxicity, freshwater_organics",
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      "impact_indicator": "Comparative Toxic Unit for ecosystems (CTUe) ",
      "characterization_factor": 3434400.0
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  "source": "EF 3.1",
  "identifier": "1f0d7fdc-f775-4077-8126-d3be513a4441",
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