Consensus flow list

Identity

Type
NeutralMolecule
CAS
23847-08-7
EC
245-910-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1'-disulfanediyldiazepan-2-one

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LGBYJXBCVZKJBL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H20N2O2S2/c15-11-7-3-1-5-9-13(11)17-18-14-10-6-2-4-8-12(14)16/h1-10H2
IUPAC name chemrof:IUPAC_name 1,1'-disulfanediyldiazepan-2-one
Molecular formula chemrof:molecular_formula C12H20N2O2S2
Molecular mass chemrof:molecular_mass 288.438
Monoisotopic mass chemrof:monoisotopic_mass 288.09662
SMILES string chemrof:smiles_string O=C1CCCCCN1SSN1CCCCCC1=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=23847-08-7 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.041.722 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID1044481 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3185848 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/4R1UA4H6WN enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J68.151B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/90282 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27260387 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6f3c397c-c364-4d21-9cfb-a964e039b454 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
655ed571-25d9-4256-b656-b6e551eda0e9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
164511e3-2faf-41a5-b29a-465e53e509ed Environmental → Air → Indoor EF 3.1 kg 4
b9be805e-c822-427b-ada5-80c53b19fe54 Environmental → Air → Long-term EF 3.1 kg 0
ff7b3195-c178-4629-aa74-ce478134a0c0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
a0518c10-7f5f-4404-876f-664a3bc60b4f Environmental → Air → Unknown EF 3.1 kg 4
34c2a7fc-830f-4e80-88f0-66e44e2d6eb1 Environmental → Ground → Agricultural EF 3.1 kg 4
0f9ade1b-2920-4e5e-a336-55200d954e14 Environmental → Ground → Non-agricultural EF 3.1 kg 4
42156cce-e973-4ae4-ba90-12630586db70 Environmental → Ground → Unknown EF 3.1 kg 4
0ba11197-3d13-4df3-bd95-3f0be68b49e1 Environmental → Water → Long-term EF 3.1 kg 0
80cf1ee0-69a5-4edf-8de9-61922cdfd91d Environmental → Water → Ocean EF 3.1 kg 4
8f8e4149-0b67-44cb-9873-b79c36de39aa Environmental → Water → Surface water EF 3.1 kg 4
e4e17b94-d894-4e1e-a618-0467f61bb5c3 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-d5c2db07d8460f3d",
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  ],
  "altLabel": [
    {
      "@value": "1,1′-Dithiobis[hexahydro-2H-azepin-2-one]",
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    },
    {
      "@value": "1,1′-Dithiodiazepan-2-one",
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      }
    },
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        "https://echa.europa.eu/search-for-chemicals?query=245-910-0"
      ],
      "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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