Consensus flow list

N,N'''-1,6-hexanediylbis[N'-cyanoguanidine]

fo-97e8be165ad4d800

Identity

Type
Neutral molecule
CAS
15894-70-9
EC
240-032-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
64 across every transformer

Structure

Structure diagram for N,N'''-1,6-hexanediylbis[N'-cyanoguanidine]

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string YXZZOMVBHPCKMM-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H18N8/c11-7-17-9(13)15-5-3-1-2-4-6-16-10(14)18-8-12/h1-6H2,(H3,13,15,17)(H3,14,16,18)
IUPAC name chemrof:IUPAC_name N,N'''-1,6-hexanediylbis[N'-cyanoguanidine], 2-[6-[[Amino-(cyanoamino)methylidene]amino]hexyl]-1-cyanoguanidine
Molecular formula chemrof:molecular_formula C10H18N8
Molecular mass chemrof:molecular_mass 250.31
Monoisotopic mass chemrof:monoisotopic_mass 250.165443
SMILES string chemrof:smiles_string N#CNC(=N)NCCCCCCNC(=N)NC#N, N#CNC(N)=NCCCCCCN=C(N)NC#N

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=15894-70-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.036.378 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID2065967 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/XDT03M5I8N enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J33.543F enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/176517039 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/85172 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27293796 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e75f293c-6c23-4e00-bd84-067259b2bd6f Environmental → Air → Aircraft cruise height EF 3.1 kg 4
d23ab950-c0b7-435c-955a-c127eec80d03 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
8461a9e0-7e24-4bc1-a425-4dbaa2b05977 Environmental → Air → Indoor EF 3.1 kg 4
946632bf-74c9-488d-bde8-d1fe67719299 Environmental → Air → Long-term EF 3.1 kg 0
ef0ff409-15e8-4a96-acf7-9883e6fae5cd Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e70b699c-ea56-457c-b785-3467fb96c829 Environmental → Air → Unknown EF 3.1 kg 4
02bf3299-48d9-44c7-91bf-76d34bd4f0dd Environmental → Ground → Agricultural EF 3.1 kg 4
0ca09e36-1d5b-4c7f-94ac-7d033760892b Environmental → Ground → Non-agricultural EF 3.1 kg 4
15e1f9e1-e5a4-460c-a8df-6ded55553678 Environmental → Ground → Unknown EF 3.1 kg 4
8ca6b5cf-1790-4e64-8d89-d6c04274c2ea Environmental → Water → Long-term EF 3.1 kg 0
4d48c672-0240-4b18-8f6c-156f59a7283e Environmental → Water → Ocean EF 3.1 kg 4
33481980-9ef4-4d2f-96eb-2393e0cd6bf4 Environmental → Water → Surface water EF 3.1 kg 4
8788e26c-d4e6-47dc-b990-5d2bba997495 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (64 changes)

Open the changes page

Full record

Flow object JSON 
{
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    "seed_uuid": "02bf3299-48d9-44c7-91bf-76d34bd4f0dd",
    "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": [
        "15894-70-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=15894-70-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=15894-70-9"
        }
      ],
      "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": [
        "240-032-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=240-032-4"
      ],
      "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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