Consensus flow list

Identity

Type
NeutralMolecule
CAS
284461-73-0
EC
608-209-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Sorafenib

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string MLDQJTXFUGDVEO-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string 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 chemrof:IUPAC_name 4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-N-methylpyridine-2-carboxamide
Molecular formula chemrof:molecular_formula C21H16ClF3N4O3
Molecular mass chemrof:molecular_mass 464.831
Monoisotopic mass chemrof:monoisotopic_mass 464.0863, 464.086303
SMILES string chemrof:smiles_string CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3ccc(Cl)c(C(F)(F)F)c3)cc2)ccn1

Known URLs

32

Where 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=284461-73-0 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:50924 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.110.083 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7041128 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB00398 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB00398 enrich_references.pubchem_identifier_url
drugcentral drugcentral:2459 enrich_references.chebi_xrefs
drugcentral.org https://drugcentral.org/drugcard/2459 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=747971 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=800934 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1336 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9ZOQ3TZI87 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0014542 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.961.269D enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/D08524 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/D08524 enrich_references.pubchem_identifier_url
lincs.smallmolecule lincs.smallmolecule:LSM-1008 enrich_references.chebi_xrefs
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=42760 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C61948 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:BAX enrich_references.chebi_xrefs
pharmgkb.org https://www.pharmgkb.org/chemical/PA7000 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/4DAR47Y95JGR enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1336 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/216239 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18520294 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19568496 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19633425 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19821497 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/36029544 enrich_references.chebi_xrefs
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/495881 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q421136 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Sorafenib enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
71c1b090-fecc-4067-8247-bca4f02d1c36 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
fc5c2488-8fb2-405e-91ea-e103fc6acfa8 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
c6223d37-074a-45e0-a03b-cece632565df Environmental → Air → Indoor EF 3.1 kg 2
fc21ae56-0505-4ce4-a7ba-b68811ac3c9f Environmental → Air → Long-term EF 3.1 kg 0
6e9fc359-d70d-4599-acbf-5b095e57b73d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1f0d7fdc-f775-4077-8126-d3be513a4441 Environmental → Air → Unknown EF 3.1 kg 2
0f4f4da2-0917-4141-a014-a6a7cb31125a Environmental → Ground → Agricultural EF 3.1 kg 2
01c7f901-c845-4b92-8ccb-429637c67d7a Environmental → Ground → Non-agricultural EF 3.1 kg 2
94b75b00-4662-4120-b9ce-9a9e54e4164f Environmental → Ground → Unknown EF 3.1 kg 2
c239a51c-f67f-43d7-8ce0-aef096bb0643 Environmental → Water → Long-term EF 3.1 kg 0
48019e6e-f3bc-48d9-8bda-6cd67aa4d81b Environmental → Water → Ocean EF 3.1 kg 2
8f5e78a9-e2af-454e-a1a2-36db9c167e08 Environmental → Water → Surface water EF 3.1 kg 2
79e396a5-6625-428c-98b1-235b2d2aa06f Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-505e326e41db0eed",
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    {
      "@value": "Sorafenib",
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        "prov:wasDerivedFrom": "Common Chemistry / ChEBI primary name agreement"
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  ],
  "altLabel": [
    {
      "@value": "2-Pyridinecarboxamide, 4-[4-[[[[4-chloro-3-(trifluoromethyl)phenyl]amino]carbonyl]amino]phenoxy]-N-methyl-",
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        "prov:wasDerivedFrom": "original name retained as altLabel"
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    },
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    {
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    {
      "@value": "N-[4-Chloro-3-(trifluoromethyl)phenyl]-N′-[4-[2-(N-methylcarbamoyl)-4-pyridyloxy]phenyl]urea",
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    },
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      "@value": "Nevaxar",
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    },
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