Consensus flow list

Propanoic Acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, (2r)-

fo-68f2166f374200cd

Identity

Type
Neutral molecule
CAS
113158-40-0
EC
601-237-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Propanoic Acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, (2r)-

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string MPPOHAUSNPTFAJ-SECBINFHSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H12ClNO5/c1-9(15(19)20)21-11-3-5-12(6-4-11)22-16-18-13-7-2-10(17)8-14(13)23-16/h2-9H,1H3,(H,19,20)/t9-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string C[C@@H](Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O
IUPAC name chemrof:IUPAC_name Propanoic Acid, 2-[4-[(6-chloro-2-benzoxazolyl)oxy]phenoxy]-, (2r)-
Molecular formula chemrof:molecular_formula C16H12ClNO5
Molecular mass chemrof:molecular_mass 333.727
Monoisotopic mass chemrof:monoisotopic_mass 333.0404
SMILES string chemrof:smiles_string CC(Oc1ccc(Oc2nc3ccc(Cl)cc3o2)cc1)C(=O)O

Known URLs

8

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=113158-40-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.113.604 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.118.116 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2251589 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/9U4W2QEC5Q enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J386.452I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11949285 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27273227 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
65045f0b-5813-4584-b176-2a124be9e5d5 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
8bf35d65-5d7e-4ff3-b180-5cf809f55c91 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9c890534-16ba-4182-9ae3-7bf6f8923328 Environmental → Air → Indoor EF 3.1 kg 2
b94ea446-ced7-49ec-92db-5c442f92de65 Environmental → Air → Long-term EF 3.1 kg 0
b0a4226f-5d30-4fa6-8c3a-dc129818744c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
79f52668-7c97-4055-baf3-6592299f0c98 Environmental → Air → Unknown EF 3.1 kg 2
1add0873-bf62-4d76-9860-0babed8e5ccd Environmental → Ground → Agricultural EF 3.1 kg 2
4c72b288-60ea-44ac-adc2-ca3aadbee3c5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9ad1353ba3c803e8f0752bca07aaad55f575c35a Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
ec0b4e5b-3ffa-4c74-b619-b7ae1dfcbcb9 Environmental → Ground → Unknown EF 3.1 kg 2
84e3ed73-5f75-4e01-a740-661adb3a1d89 Environmental → Water → Long-term EF 3.1 kg 0
682fa9d2-c9c0-4212-989a-1dc61e37fc6d Environmental → Water → Ocean EF 3.1 kg 2
070bc2b6-1796-4972-a473-0de74bb8d2f3 Environmental → Water → Surface water EF 3.1 kg 2
a384a409-c48c-4ebf-94a9-295689df488a 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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    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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