Consensus flow list

Identity

Type
Neutral molecule
CAS
110553-27-0
EC
402-860-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-methyl-4,6-bis(octylsulfanylmethyl)phenol

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GAODDBNJCKQQDY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C25H44OS2/c1-4-6-8-10-12-14-16-27-20-23-18-22(3)25(26)24(19-23)21-28-17-15-13-11-9-7-5-2/h18-19,26H,4-17,20-21H2,1-3H3
IUPAC name chemrof:IUPAC_name 2-methyl-4,6-bis(octylsulfanylmethyl)phenol
Molecular formula chemrof:molecular_formula C25H44OS2
Molecular mass chemrof:molecular_mass 424.76
Monoisotopic mass chemrof:monoisotopic_mass 424.283358
SMILES string chemrof:smiles_string CCCCCCCCSCc1cc(C)c(O)c(CSCCCCCCCC)c1

Known URLs

9

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=110553-27-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.465 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.149.141 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6044199 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3560804 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/C73V7OV6Q3 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J268.486A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/113646 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27275272 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
03436ac2-8f44-45e8-ac7e-f8c8bb2fb861 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
299964fb-ae1a-4912-a010-dc598cf66904 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
423ceeea-3387-466f-9b4d-19d2c7864a2f Environmental → Air → Indoor EF 3.1 kg 4
9aea471b-4852-4c7e-a82f-c76dc4597be1 Environmental → Air → Long-term EF 3.1 kg 0
713607a7-bc7d-4384-8afd-0f4543e78f15 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
6c891b9b-09c3-4fc8-981a-420501b8356f Environmental → Air → Unknown EF 3.1 kg 4
3db20e8a-61a9-46f8-9c12-20d46ff68751 Environmental → Ground → Agricultural EF 3.1 kg 4
4c200099-e894-424f-a0ba-0192e8c5beaa Environmental → Ground → Non-agricultural EF 3.1 kg 4
e357f431-5fb9-4114-95d8-6476ce8ac8f3 Environmental → Ground → Unknown EF 3.1 kg 4
3db3f635-2c3f-4990-9d1a-153dca9a9272 Environmental → Water → Long-term EF 3.1 kg 0
5e7d44dd-9ba1-4a5e-b7a8-eda19d62fc76 Environmental → Water → Ocean EF 3.1 kg 4
dbd9f4ce-fc09-46b8-93a4-bb63574018e5 Environmental → Water → Surface water EF 3.1 kg 4
10ab5991-be93-4292-8599-b5f7713901c8 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-c7f1326dea7192fc",
  "prefLabel": [
    {
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        "prov:wasDerivedFrom": "legacy name field"
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  ],
  "altLabel": [
    {
      "@value": "2,4-Bis(octylthiomethyl)-6-methylphenol",
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      }
    },
    {
      "@value": "2,4-Bis[(octylthio)methyl]-o-cresol",
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    },
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          "@id": "https://commonchemistry.cas.org/detail?cas_rn=110553-27-0"
        }
      ],
      "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": [
        "402-860-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=402-860-6"
      ],
      "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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