Consensus flow list

Identity

Type
Neutral molecule
CAS
4593-90-2
EC
224-987-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 3-phenylbutyric Acid

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string ZZEWMYILWXCRHZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12O2/c1-8(7-10(11)12)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
IUPAC name chemrof:IUPAC_name 3-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 CC(CC(=O)O)c1ccccc1

Known URLs

23

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=4593-90-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:166657 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.022.717 enrich_references.pubchem_identifier_url
ChemSpider https://www.chemspider.com/Chemical-Structure.19513.html enrich_references.chebi_xrefs
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10863421 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=177801 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=67346 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2205242 enrich_references.pubchem_identifier_url
foodb.food foodb.food:FDB022762 enrich_references.chebi_xrefs
HMDB https://hmdb.ca/metabolites/HMDB0001955 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J80.857A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37950 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/20724 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=110919 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/10470142 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/16535265 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20143352 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/22925447 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23727774 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/26654204 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7118830 enrich_references.chebi_xrefs
reaxys reaxys:2044322 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q72501429 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8dc78cba-6368-427a-b029-334a2541dc2b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e7676fa4-fb6d-4f32-b171-e3c045aad5fa Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
5ba0a745-dbc4-40b3-88c2-37bbeb5d2645 Environmental → Air → Indoor EF 3.1 kg 2
3bdb6143-84f4-4cd6-a57b-1aa6bbb822e5 Environmental → Air → Long-term EF 3.1 kg 0
60649c39-87f2-4c00-a826-ee2ae42d2b96 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e2923be8-1fab-46ec-9203-e5e7a4512ae6 Environmental → Air → Unknown EF 3.1 kg 2
4bae01a5-50ba-4f26-bb78-e993d5d66aaa Environmental → Ground → Agricultural EF 3.1 kg 2
02cf9901-9be5-4fff-843e-b38155f00537 Environmental → Ground → Non-agricultural EF 3.1 kg 2
cfe57f0b-c274-4bef-9406-a4d310bb485c Environmental → Ground → Unknown EF 3.1 kg 2
cca89c1f-0c32-4eca-bf5b-a07511c51430 Environmental → Water → Long-term EF 3.1 kg 0
58035941-8336-4a3e-af93-91e7e3112be8 Environmental → Water → Ocean EF 3.1 kg 2
81d62517-abea-440b-9f18-a27f44f02f87 Environmental → Water → Surface water EF 3.1 kg 2
26986ceb-2b54-4a8d-9e34-8144232b8563 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-704aba68ad913dd8",
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      "@value": "3-phenylbutyric Acid",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(RS)-3-Phenylbutanoic acid",
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