Paeonol
fo-4dfaa3d25e75dd4c
Identity
- Type
- Neutral molecule
- CAS
- 552-41-0
- EC
- 209-012-2
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 58 across every transformer
Structure
Alternative labels
16- 1-(2-Hydroxy-4-methoxyphenyl)ethan-1-one
- 1-(2-Hydroxy-4-methoxyphenyl)ethanone
- 1-(4-Methoxy-2-hydroxyphenyl)ethanone
- 2'-hydroxy-4'-methoxyacetophenone
- 2-Acetyl-5-methoxyphenol
- 2-Hydroxy-4-methoxyphenyl methyl ketone
- 2′-Hydroxy-4′-methoxyacetophenone
- 4-Methoxy-2-hydroxyacetophenone
- 4-O-Methylresacetophenone
- 4′-Methoxy-2′-hydroxyacetophenone
- Acetophenone, 2′-hydroxy-4′-methoxy-
- Ethanone, 1-(2-hydroxy-4-methoxyphenyl)-
- Paconol
- Paeonolum
- Peonol
- Resacetophenone 4-O-methyl ether
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | UILPJVPSNHJFIK-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3 |
| IUPAC name chemrof:IUPAC_name | 1-(2-Hydroxy-4-methoxyphenyl)ethanone |
| Molecular formula chemrof:molecular_formula | C9H10O3 |
| Molecular mass chemrof:molecular_mass | 166.176 |
| Monoisotopic mass chemrof:monoisotopic_mass | 166.06299, 166.062994 |
| SMILES string chemrof:smiles_string | COc1ccc(C(C)=O)c(O)c1 |
Known URLs
20Where 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=552-41-0 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:69581 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.008.194 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID1022059 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB16830 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=401442 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1079227 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/3R834EPI82 | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0256081 | enrich_references.pubchem_identifier_url |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J4.483K | enrich_references.pubchem_identifier_url |
| KEGG | https://www.genome.jp/entry/C10712 | enrich_references.chebi_xrefs |
| kegg.jp | https://www.kegg.jp/entry/C10712 | enrich_references.pubchem_identifier_url |
| knapsack | knapsack:C00002704 | enrich_references.chebi_xrefs |
| lincs.smallmolecule | lincs.smallmolecule:LSM-24937 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67613 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/11092 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002237 | enrich_references.pubchem_identifier_url |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21954959 | enrich_references.chebi_xrefs |
| Wikidata | https://www.wikidata.org/wiki/Q7124105 | enrich_references.pubchem_identifier_url |
| Wikipedia | https://en.wikipedia.org/wiki/Paeonol | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 65ff906f-7270-491d-86cf-65cf2fefa877 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 6fd4f071-f6b0-44ab-9453-fb9e786bd972 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| aa303188-0ff5-4e24-a9ed-488fc5a9d024 | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 05461a98-89e5-4089-9304-ba920b5d8cb4 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 4ced4e2b-abdc-4902-bec9-012502c377ea | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 674aeebd-4be0-41bd-944c-2122761b6eb9 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 860a4c29-00fd-4dee-8528-75a71650f5ff | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| a0ed5a21-a443-4301-8d3a-03f6e9ca8072 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| a9b9b6f8-48fd-4782-b924-7c270babba43 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 6ca6381f-175a-4ccf-b2a1-d78cc0bde4d6 | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| b8389432-4e80-4f61-add4-5d6c56b3a17b | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| 8284cf7d-2b3f-44f8-a69d-a45c39116232 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 07c35776-d9fd-4dd8-a64f-3f5042c32302 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (58 changes)
Full record
Flow object JSON
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Something wrong here?
- This substance is published under the wrong name
- This is not that chemical
- This record is two substances, or it is a second copy of one
You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works