Consensus flow list

Identity

Type
Neutral molecule
CAS
504-02-9
EC
207-980-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Cyclohexane-1,3-dione

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string HJSLFCCWAKVHIW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H8O2/c7-5-2-1-3-6(8)4-5/h1-4H2
IUPAC name chemrof:IUPAC_name cyclohexane-1,3-dione, cyclohexane-1,3-quinone
Molecular formula chemrof:molecular_formula C6H8O2
Molecular mass chemrof:molecular_mass 112.128
Monoisotopic mass chemrof:monoisotopic_mass 112.052429, 112.05243
SMILES string chemrof:smiles_string O=C1CCCC(=O)C1

Known URLs

20

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=504-02-9 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:17766 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.007.255 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1044433 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=57477 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL363919 enrich_references.pubchem_identifier_url
gmelin gmelin:200899 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/6UK3D2BXJT enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0244161 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J6.214F enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C01066 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C01066 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49846 enrich_references.pubchem_identifier_url
MetaCyc https://metacyc.org/compound?orgid=META&id=CYCLOHEXANE-13-DIONE enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/10434 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/18863814 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/5654929 enrich_references.chebi_xrefs
reaxys reaxys:385888 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q15401966 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/1,3-Cyclohexanedione enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
cbc42b4f-db35-49b3-92fc-28163c24317c Environmental → Air → Aircraft cruise height EF 3.1 kg 2
a2f583fb-a92e-4644-beda-c1964897cfc1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
b77f9f07-99eb-4124-8583-d72f07aa291e Environmental → Air → Indoor EF 3.1 kg 2
60e7ec19-5ea3-4808-99ef-2ffe325a8b5e Environmental → Air → Long-term EF 3.1 kg 0
50987e50-198e-4e79-88c3-960ad9b19f9b Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1db8a0a7-f82a-4690-b84c-e38eea2a8a71 Environmental → Air → Unknown EF 3.1 kg 2
9b8a3529-99ed-435d-8f6f-3cc2ebcece6c Environmental → Ground → Agricultural EF 3.1 kg 2
46debdc4-b1ae-4352-a59d-97f7078c4d24 Environmental → Ground → Non-agricultural EF 3.1 kg 2
02b265dc-2296-44ee-8bd9-89709135ea85 Environmental → Ground → Unknown EF 3.1 kg 2
96ac368a-4ca2-4870-b994-750f25633361 Environmental → Water → Long-term EF 3.1 kg 0
fb2d1e8c-e39b-45e9-ab46-898fefda6806 Environmental → Water → Ocean EF 3.1 kg 2
8e85829b-895d-4e4b-8e3d-6e6e8f1b02e1 Environmental → Water → Surface water EF 3.1 kg 2
c74b9b62-5ae6-4c69-baf9-f9ebab79de80 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
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