4-phenylbutyric Acid
fo-8be7719d817ef761
Identity
- Type
- Neutral molecule
- CAS
- 1821-12-1
- EC
- 217-341-8
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 56 across every transformer
Structure
Alternative labels
15- 4-PHENYL-BUTANOIC ACID
- 4-Phenyl-n-butyric acid
- 4-phenylbutanoic acid
- Benzenebutanoic acid
- Benzenebutyric acid
- Butyric acid, 4-phenyl-
- Butyric acid, γ-phenyl-
- gamma-Phenyl-n-butyric acid
- gamma-phenylbutyric acid
- omega-Phenylbutanoic acid
- omega-phenylbutyric acid
- PBA
- γ-Phenylbutanoic acid
- γ-Phenylbutyric acid
- ω-Phenylbutanoic acid
Properties
| Property | Value |
|---|---|
| Elemental charge chemrof:elemental_charge | 0 |
| InChI2D key string chemrof:inchi2d_key_string | OBKXEAXTFZPCHS-UHFFFAOYSA-N |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12) |
| IUPAC name chemrof:IUPAC_name | 4-phenylbutyric Acid |
| Molecular formula chemrof:molecular_formula | C10H12O2 |
| Molecular mass chemrof:molecular_mass | 164.204 |
| Monoisotopic mass chemrof:monoisotopic_mass | 164.08373 |
| SMILES string chemrof:smiles_string | O=C(O)CCCc1ccccc1 |
Known URLs
32Where 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=1821-12-1 | enrich_references.chebi_xrefs |
| ChEBI | https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:41500 | enrich_references.chebi_id_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.015.765 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID2037631 | enrich_references.pubchem_identifier_url |
| drugbank.ca | https://www.drugbank.ca/drugs/DB06819 | enrich_references.pubchem_identifier_url |
| drugcentral | drugcentral:24 | enrich_references.chebi_xrefs |
| drugcentral.org | https://drugcentral.org/drugcard/24 | enrich_references.pubchem_identifier_url |
| dtp.cancer.gov | https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=295 | enrich_references.pubchem_identifier_url |
| ebi.ac.uk | https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1469 | enrich_references.pubchem_identifier_url |
| gsrs.ncats.nih.gov | https://gsrs.ncats.nih.gov/ginas/app/beta/substances/7WY7YBI87E | enrich_references.pubchem_identifier_url |
| HMDB | https://hmdb.ca/metabolites/HMDB0000543 | enrich_references.chebi_xrefs |
| jglobal.jst.go.jp | http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J101.512E | enrich_references.pubchem_identifier_url |
| kegg.jp | https://www.kegg.jp/entry/C21793 | enrich_references.pubchem_identifier_url |
| lincs.smallmolecule | lincs.smallmolecule:LSM-5751 | enrich_references.chebi_xrefs |
| metabolomicsworkbench.org | https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37302 | enrich_references.pubchem_identifier_url |
| MetaCyc | https://metacyc.org/compound?orgid=META&id=CPD-14367 | enrich_references.chebi_xrefs |
| ncithesaurus.nci.nih.gov | https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C63699 | enrich_references.pubchem_identifier_url |
| pdb-ccd | pdb-ccd:CLT | enrich_references.chebi_xrefs |
| pharmgkb.org | https://www.pharmgkb.org/chemical/PA166283861 | enrich_references.pubchem_identifier_url |
| platform.opentargets.org | https://platform.opentargets.org/drug/CHEMBL1469 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/4775 | enrich_references.pubchem_compound |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/19918981 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/20399799 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21237159 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21726539 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21887297 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/21894430 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22101259 | enrich_references.chebi_xrefs |
| PubMed | https://pubmed.ncbi.nlm.nih.gov/22359472 | enrich_references.chebi_xrefs |
| reaxys | reaxys:638180 | enrich_references.chebi_xrefs |
| rxnav.nlm.nih.gov | https://rxnav.nlm.nih.gov/id/rxnorm/1546447 | enrich_references.pubchem_identifier_url |
| Wikidata | https://www.wikidata.org/wiki/Q27088364 | enrich_references.pubchem_identifier_url |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| 90f4881e-eeff-4c1e-b965-2603ff847586 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| 9d1863fa-b461-44c5-a58c-2de9e8deab01 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| c6144293-9184-46d3-b5a2-c554fac5a16e | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| 6e53db1b-0b8b-4fed-9f7a-43de00997d28 | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 41b57182-5a12-4c46-a6e8-7029b6f129b8 | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| c01a3a49-6fab-4ecf-b5bd-bb315bc4ab6e | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 7edcbc33-c79d-46b7-a7ae-a0d011e2144c | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 0ccfbff0-1ae8-41d3-875c-28521a42b978 | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 4b2125d0-1e30-45ed-807e-bf4d83c871de | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| c094f81d-a0b6-443b-86fa-1e9d47bbf01f | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 627c9438-9b63-4205-bf30-cf1dca660f14 | Environmental → Water → Ocean | EF 3.1 | kg | 2 |
| ed50ed76-c83d-46da-91cf-29d2994d9b38 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 1f29974c-283a-4e87-ab6b-5709fc208364 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (56 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