Consensus flow list

Identity

Type
NeutralMolecule
CAS
85-27-8
EC
480-070-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 4-(1-phenylethyl)-benzene-1,3-diol

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PQSXNIMHIHYFEE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H14O2/c1-10(11-5-3-2-4-6-11)13-8-7-12(15)9-14(13)16/h2-10,15-16H,1H3
IUPAC name chemrof:IUPAC_name 4-(1-phenylethyl)-benzene-1,3-diol
Molecular formula chemrof:molecular_formula C14H14O2
Molecular mass chemrof:molecular_mass 214.264
Monoisotopic mass chemrof:monoisotopic_mass 214.09938
SMILES string chemrof:smiles_string CC(c1ccccc1)c1ccc(O)cc1O

Known URLs

14

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=85-27-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.105.273 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.212.065 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID501005319 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB14120 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3961037 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/G37UFG162O enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.374.164D enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=154812 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL3961037 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11171903 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/1313724 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27278684 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Phenylethyl_resorcinol enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
b6465de7-b51c-4ad4-b6b0-79b29b7cc2df Environmental → Air → Aircraft cruise height EF 3.1 kg 4
7c330e59-62d2-4ebc-a438-7e6ac4cd92a2 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9d6ebfe1-da3b-4c56-af2f-1dabc24db5ab Environmental → Air → Indoor EF 3.1 kg 4
e1ea85ff-0c3f-4de8-a1a8-53b002ed33fd Environmental → Air → Long-term EF 3.1 kg 0
b431dce2-3ac8-4bc9-889c-7cf9fcb134fb Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
00b3afe7-53bf-412c-b6c1-1b0006e00e97 Environmental → Air → Unknown EF 3.1 kg 4
c5efa3da-5ae2-4339-a6ac-7054f360a24d Environmental → Ground → Agricultural EF 3.1 kg 4
a08e5f30-b942-45f2-a21a-c78f8baea8bf Environmental → Ground → Non-agricultural EF 3.1 kg 4
577a09d4-e43c-44c8-8913-9b692f56f64d Environmental → Ground → Unknown EF 3.1 kg 4
c8e96608-48bc-4b00-8e1b-307bc128f8a8 Environmental → Water → Long-term EF 3.1 kg 0
258d6319-61a5-43d6-97c7-07e0b1142ba9 Environmental → Water → Ocean EF 3.1 kg 4
495cea1b-37e8-43ab-890c-712ae32dfa66 Environmental → Water → Surface water EF 3.1 kg 4
0dc617df-2f35-4f05-b983-a3dac1c9baee Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7cfbbd96ed1f1ada",
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  ],
  "altLabel": [
    {
      "@value": "1,3-Benzenediol, 4-(1-phenylethyl)-",
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    {
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    {
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    {
      "@value": "Resorcinol, 4-(α-methylbenzyl)-",
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      "@value": "SymWhite 377",
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    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "85-27-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=85-27-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=85-27-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "480-070-0"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=480-070-0"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "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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