Consensus flow list

Identity

Type
Neutral molecule
CAS
2270-20-4
EC
218-872-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 5-phenylvaleric Acid

Alternative labels

9

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string BYHDDXPKOZIZRV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C11H14O2/c12-11(13)9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2,(H,12,13)
IUPAC name chemrof:IUPAC_name 5-phenylvaleric Acid
Molecular formula chemrof:molecular_formula C11H14O2
Molecular mass chemrof:molecular_mass 178.231
Monoisotopic mass chemrof:monoisotopic_mass 178.09938
SMILES string chemrof:smiles_string O=C(O)CCCCc1ccccc1

Known URLs

18

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=2270-20-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:40131 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.017.158 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80177229 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB04051 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=65637 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL443064 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XYJ5U8LCQ8 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0002043 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J168F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37992 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:5PV enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL443064 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/16757 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/22223342 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6101142 enrich_references.chebi_xrefs
reaxys reaxys:2049062 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27094904 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
58b71c12-2aed-444e-a8f2-478a57ae3057 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
29af9e8b-70a8-4889-95bd-27629ac61cf2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
742e0f21-4d89-4f99-abed-7da7da661123 Environmental → Air → Indoor EF 3.1 kg 2
ba5417ed-effc-4175-86cb-b916c4d624a0 Environmental → Air → Long-term EF 3.1 kg 0
b68c18c6-876d-4c10-a4fb-70604d1da801 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
fb5cca71-9ea6-47c5-a6f7-e2d7d7771182 Environmental → Air → Unknown EF 3.1 kg 2
eadfbd89-5c52-42fb-adc9-529761c989e2 Environmental → Ground → Agricultural EF 3.1 kg 2
1c425904-7064-4fb0-bd4f-92d4f320a2e6 Environmental → Ground → Non-agricultural EF 3.1 kg 2
bd3457c2-21a1-43d4-b139-abf2c64b74d4 Environmental → Ground → Unknown EF 3.1 kg 2
aa04b5b1-482a-434b-aff2-d7c8a5c02ae3 Environmental → Water → Long-term EF 3.1 kg 0
136e1217-1372-4944-b05e-98934dab499a Environmental → Water → Ocean EF 3.1 kg 2
82fbd543-2308-4617-a583-45a43424a096 Environmental → Water → Surface water EF 3.1 kg 2
dc576474-630b-48f4-abad-ebdfd761bff8 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-fcc1fe854521d2b7",
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    },
    {
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    {
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