Consensus flow list

Fumaroyl Chloride

fo-c1f82b0189630d65

Identity

Type
NeutralMolecule
CAS
627-63-4
EC
211-005-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Fumaroyl Chloride

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

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZLYYJUJDFKGVKB-OWOJBTEDSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C4H2Cl2O2/c5-3(7)1-2-4(6)8/h1-2H/b2-1+
Isomeric SMILES string chemrof:isomeric_smiles_string O=C(Cl)/C=C/C(=O)Cl
IUPAC name chemrof:IUPAC_name Fumaroyl Chloride
Molecular formula chemrof:molecular_formula C4H2Cl2O2
Molecular mass chemrof:molecular_mass 152.964
Monoisotopic mass chemrof:monoisotopic_mass 151.943185
SMILES string chemrof:smiles_string O=C(Cl)C=CC(=O)Cl

Known URLs

10

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=627-63-4 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.010.006 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3033519 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2143883 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/B95L4812RG enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J517G enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J581.481B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/5325504 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1780 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27274532 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b712a64d-6057-44af-ac87-2b6c3a66baaf Environmental → Air → Aircraft cruise height EF 3.1 kg 2
287a3a32-ae03-46ba-bf48-17b8aec6f673 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
a4790614-a656-4319-b140-645f246d2cc5 Environmental → Air → Indoor EF 3.1 kg 2
0efab2f7-8d03-4832-97d4-f075fa2e0e1c Environmental → Air → Long-term EF 3.1 kg 0
a75720f0-a9c3-453d-84fd-37fe9c24a080 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0037c53e-92d7-4624-8ce6-64e14b9e99bf Environmental → Air → Unknown EF 3.1 kg 2
838264d3-80ba-415b-a255-82ad15e7f7f1 Environmental → Ground → Agricultural EF 3.1 kg 2
6450145c-2152-480b-aa0a-a6b03e63eb93 Environmental → Ground → Non-agricultural EF 3.1 kg 2
82981d79-27a8-4cbd-b612-ed561c2abd09 Environmental → Ground → Unknown EF 3.1 kg 2
d520292a-f18e-48a2-a68a-f2d0bb7376e3 Environmental → Water → Long-term EF 3.1 kg 0
fbd27776-f748-4a6e-8803-bbf586d44c5e Environmental → Water → Ocean EF 3.1 kg 2
086a5789-eeaa-4e22-a927-b31874c5470f Environmental → Water → Surface water EF 3.1 kg 2
c31e51e9-bea0-4749-b4c1-565b8cb5f698 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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        "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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