Consensus flow list

Dibutyl Fumarate

fo-75e0777b9d9cf949

Identity

Type
Neutral molecule
CAS
105-75-9
EC
203-327-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Dibutyl Fumarate

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string JBSLOWBPDRZSMB-BQYQJAHWSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20O4/c1-3-5-9-15-11(13)7-8-12(14)16-10-6-4-2/h7-8H,3-6,9-10H2,1-2H3/b8-7+
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCOC(=O)/C=C/C(=O)OCCCC
IUPAC name chemrof:IUPAC_name Dibutyl Fumarate
Molecular formula chemrof:molecular_formula C12H20O4
Molecular mass chemrof:molecular_mass 228.288
Monoisotopic mass chemrof:monoisotopic_mass 228.136159
SMILES string chemrof:smiles_string CCCCOC(=O)C=CC(=O)OCCCC

Known URLs

12

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=105-75-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.026 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7021865 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=140 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=165581 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3247950 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/CQM31Z1NU9 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.522J enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J520.498D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5271570 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=208588 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27275660 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
242485e3-4a56-4662-b22a-28b798edc648 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8bf63423-aa47-4b35-b835-efdb1c4d72a7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d2d9cb47-ab00-49f0-b664-3aba55227932 Environmental → Air → Indoor EF 3.1 kg 2
0813b067-8b25-4b74-89f2-9fb96939f333 Environmental → Air → Long-term EF 3.1 kg 0
db5b27dd-e12f-4ba2-a194-4b0f659a247c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
32a2a0a4-120f-4da7-9c93-b409523e6ec9 Environmental → Air → Unknown EF 3.1 kg 2
edc94605-1201-44ec-a17d-e811631adff9 Environmental → Ground → Agricultural EF 3.1 kg 2
65ed5118-4740-4956-a2db-8fa8a762e6d4 Environmental → Ground → Non-agricultural EF 3.1 kg 2
937904f0-08b2-4d0c-8e6b-4254b184e84c Environmental → Ground → Unknown EF 3.1 kg 2
d59bdc73-0967-4586-b564-21646cafb7b0 Environmental → Water → Long-term EF 3.1 kg 0
d5f2a079-2753-4fef-8127-71c233ba455d Environmental → Water → Ocean EF 3.1 kg 2
03b6402d-92b3-4182-9aff-6197583c432e Environmental → Water → Surface water EF 3.1 kg 2
5e95cba2-9834-4141-890b-d9acbc240d40 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 
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          "@id": "https://commonchemistry.cas.org/detail?cas_rn=105-75-9"
        }
      ],
      "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": [
        "203-327-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=203-327-9"
      ],
      "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"
  ]
}

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