Brightway Flows 1.0
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3-phenoxybenzoic Acid

fo-82d681a6680cb0e1

Identity

Type
Neutral molecule
CAS
3739-38-6
EC
223-121-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for 3-phenoxybenzoic Acid

Alternative labels

12

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string NXTDJHZGHOFSQG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H10O3/c14-13(15)10-5-4-8-12(9-10)16-11-6-2-1-3-7-11/h1-9H,(H,14,15)
IUPAC name chemrof:IUPAC_name 3-phenoxybenzoic Acid
Molecular formula chemrof:molecular_formula C13H10O3
Molecular mass chemrof:molecular_mass 214.22
Monoisotopic mass chemrof:monoisotopic_mass 214.06299, 214.062994
SMILES string chemrof:smiles_string O=C(O)c1cccc(Oc2ccccc2)c1

Known URLs

24

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=3739-38-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:72631 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.021.020 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1038321 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL663 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/69DC2655VH enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0041807 enrich_references.chebi_xrefs
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J60.232I enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=49550 enrich_references.pubchem_identifier_url
pharos.nih.gov https://pharos.nih.gov/ligands/B6D656GT1JHL enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/19539 enrich_references.pubchem_compound
PubMed https://pubmed.ncbi.nlm.nih.gov/19081088 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19458958 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19853000 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21238715 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21571933 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/21717113 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23146693 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/23226289 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6114835 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6114836 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/8409231 enrich_references.chebi_xrefs
reaxys reaxys:2105574 enrich_references.chebi_xrefs
Wikidata https://www.wikidata.org/wiki/Q26840945 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e7213d65-ac2f-4371-a710-ef805eaceaf7 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
ff21b377-c061-4912-87f3-5e1b584651b6 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
beb7fd0a-bc6a-4372-afee-6d59ba94b027 Environmental → Air → Indoor EF 3.1 kg 2
f596099e-3c43-40af-82d2-2e9c3f67783b Environmental → Air → Long-term EF 3.1 kg 0
10651930-8f92-4fa1-b0f3-05b3210243b0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
bbd4d95d-fba7-457b-967d-92c6d5f2eb06 Environmental → Air → Unknown EF 3.1 kg 2
e8d9950d-6e80-4c4a-af02-8f9832f829dc Environmental → Ground → Agricultural EF 3.1 kg 2
8bdb007e-7e01-449a-b38c-2153b20f8180 Environmental → Ground → Non-agricultural EF 3.1 kg 2
26bfd590-d965-4437-9888-ab9fac925fe7 Environmental → Ground → Unknown EF 3.1 kg 2
10efe283-43b2-4d3b-a882-6d65e9f548bf Environmental → Water → Long-term EF 3.1 kg 0
a137f8b8-0114-4125-9d4f-67d2b5aac20b Environmental → Water → Ocean EF 3.1 kg 2
11a7be4b-0e1a-415c-964e-7f3971109b03 Environmental → Water → Surface water EF 3.1 kg 2
a918dc0b-a8d1-4818-afc8-6a890692ffa0 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-82d681a6680cb0e1",
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    {
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      "@language": "en",
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        "prov:wasDerivedFrom": "legacy name field"
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    }
  ],
  "altLabel": [
    {
      "@value": "3-carboxybiphenyl ether",
      "@language": "en",
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    },
    {
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    },
    {
      "@value": "3-PBA",
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    },
    {
      "@value": "3-PhOC6H4CO2H",
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    },
    {
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    },
    {
      "@value": "Benzoic acid, 3-phenoxy-",
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    },
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