Consensus flow list

Identity

Type
NeutralMolecule
CAS
13676-91-0
EC
237-167-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,8-bis(phenylsulfanyl)-9,10-anthraquinone

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CNRPDCKHCGUKDK-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C26H16O2S2/c27-25-19-13-7-15-21(29-17-9-3-1-4-10-17)23(19)26(28)24-20(25)14-8-16-22(24)30-18-11-5-2-6-12-18/h1-16H
IUPAC name chemrof:IUPAC_name 1,8-bis(phenylsulfanyl)-9,10-anthraquinone
Molecular formula chemrof:molecular_formula C26H16O2S2
Molecular mass chemrof:molecular_mass 424.546
Monoisotopic mass chemrof:monoisotopic_mass 424.059172
SMILES string chemrof:smiles_string O=C1c2cccc(Sc3ccccc3)c2C(=O)c2c(Sc3ccccc3)cccc21

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=13676-91-0 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.033.774 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.132.663 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9065576 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=156516 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1569566 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.748J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/83650 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72508500 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
5d235f97-a80d-42c0-b584-33e5650482d4 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
ed96ffb8-15ea-4622-ae06-da83e14ec6bd Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
7f5b1e1c-1cf7-4f5f-8df4-e2ac1710fe19 Environmental → Air → Indoor EF 3.1 kg 4
fc80adad-c4fd-4db0-8dc9-51d26753b800 Environmental → Air → Long-term EF 3.1 kg 0
16213be6-33f2-4dfd-a2a2-0a9e25d5ec9d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
0e49c238-692c-4845-ab9a-7642ddabd2bc Environmental → Air → Unknown EF 3.1 kg 4
3e5ecea9-5251-4c18-aa29-7476ac7f7ad1 Environmental → Ground → Agricultural EF 3.1 kg 4
ca085f1e-1833-4152-8422-ca92e187dec4 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4aee743e-11a9-4537-8079-5ec241c3fb34 Environmental → Ground → Unknown EF 3.1 kg 4
571237ce-bbeb-4bbd-8a0b-228700e91316 Environmental → Water → Long-term EF 3.1 kg 0
5020a84c-ec1c-43c8-bdf4-37b2ca7cc05a Environmental → Water → Ocean EF 3.1 kg 4
5cb61103-a543-4dae-82df-faa9b80aebc4 Environmental → Water → Surface water EF 3.1 kg 4
30c680d2-08dc-4563-832d-990c9cbc36ca 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-df9c0dda8221590e",
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  "altLabel": [
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    {
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    "seed_uuid": "0e49c238-692c-4845-ab9a-7642ddabd2bc",
    "seed_source": "EF 3.1",
    "semantic_typing": {
      "rule": "neutral_molecule",
      "reason": "",
      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "13676-91-0"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=13676-91-0"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=13676-91-0"
        }
      ],
      "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": [
        "237-167-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=237-167-6"
      ],
      "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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