Consensus flow list

2-phenylbutyric Acid

fo-e4161b96809ef8ed

Identity

Type
Neutral molecule
CAS
90-27-7
EC
201-982-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2-phenylbutyric Acid

Alternative labels

14

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string OFJWFSNDPCAWDK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)
IUPAC name chemrof:IUPAC_name 2-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 CCC(C(=O)O)c1ccccc1

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=90-27-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:86545 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.802 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90861682 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=1860 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1616045 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/S7S079H2C2 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0000329 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.101F enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=37206 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C87750 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/7012 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=110890 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/21794984 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6643637 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/9089001 enrich_references.chebi_xrefs
reaxys reaxys:509876 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q27159231 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ae3455da-bf23-4203-8a2e-b6a556619645 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
0428ff86-82df-472c-a258-bc73d40b7964 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
ff45b733-db4f-4042-aace-a421bc1be4fd Environmental → Air → Indoor EF 3.1 kg 2
5b560686-b118-4394-9049-454990937db1 Environmental → Air → Long-term EF 3.1 kg 0
f0a49f2c-faa6-4cd1-9aa0-3009d3e7f85c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
ff57b441-c8b8-466e-a8cd-2910909a7d4a Environmental → Air → Unknown EF 3.1 kg 2
e9fa91e3-4754-429f-bc15-34bf456b4d7a Environmental → Ground → Agricultural EF 3.1 kg 2
4cb25ffc-e2e0-4169-ab7a-7321c113643f Environmental → Ground → Non-agricultural EF 3.1 kg 2
2facb7f7-7dac-49d6-a174-be2d5125a0e9 Environmental → Ground → Unknown EF 3.1 kg 2
7d557e61-37e9-4a79-af33-b3edd08069e2 Environmental → Water → Long-term EF 3.1 kg 0
1d9f11cc-74a3-4487-a77e-8bd703c86d6e Environmental → Water → Ocean EF 3.1 kg 2
6103d941-fcbc-4594-a1a8-f3f567fd0d97 Environmental → Water → Surface water EF 3.1 kg 2
3b824161-74de-4ef5-b019-8aff96853efb 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 
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