Consensus flow list

Identity

Type
Neutral molecule
CAS
585-34-2
EC
209-553-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 3-tert-butylphenol

Alternative labels

6

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string CYEKUDPFXBLGHH-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3
IUPAC name chemrof:IUPAC_name 3-tert-butylphenol
Molecular formula chemrof:molecular_formula C10H14O
Molecular mass chemrof:molecular_mass 150.221
Monoisotopic mass chemrof:monoisotopic_mass 150.104465, 150.10447
SMILES string chemrof:smiles_string CC(C)(C)c1cccc(O)c1

Known URLs

12

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=585-34-2 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34348 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.008.687 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9044825 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL224899 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/2382U55WN2 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J47.447I enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14188 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14188 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=67618 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11450 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27116004 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
40a8481e-0c43-4456-aafb-a7d0a3939b3b Environmental → Air → Aircraft cruise height EF 3.1 kg 2
abc34064-9ef6-43c9-8252-4a7c097db1ee Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
4f2a823d-108b-4fac-a59a-9e0970c58617 Environmental → Air → Indoor EF 3.1 kg 2
b211ad10-da77-4467-b12e-8d70b75ec7af Environmental → Air → Long-term EF 3.1 kg 0
4bdc8949-cfdd-46ff-a5ab-604afe27b819 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
6567eb21-04d5-4eef-8cd9-7c96eb0f1505 Environmental → Air → Unknown EF 3.1 kg 2
93036bbb-fa16-4f59-b95d-9730d14fcf27 Environmental → Ground → Agricultural EF 3.1 kg 2
c67ccb17-5028-4a52-805e-12530ae42a35 Environmental → Ground → Non-agricultural EF 3.1 kg 2
95fa2e87-c8d5-4a0f-8f92-efade94c3860 Environmental → Ground → Unknown EF 3.1 kg 2
cf2954c8-cb5a-40c4-90b0-1788c3cfcdff Environmental → Water → Long-term EF 3.1 kg 0
71df7ed1-1e40-48a0-9c5e-e95486a97ac8 Environmental → Water → Ocean EF 3.1 kg 2
6bfbe0a1-9148-4690-8b18-86e721ad0556 Environmental → Water → Surface water EF 3.1 kg 2
9d486ecf-f3d1-4fbf-a541-9a6991371898 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-72f63c8c0e01330c",
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    {
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  "altLabel": [
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          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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