Consensus flow list

Identity

Type
NeutralMolecule
CAS
7381-13-7
EC
616-020-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1,1'-isophthaloylbiscaprolactam

Alternative labels

13

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HXZRLUTUNSQNCG-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C20H24N2O4/c23-17-10-3-1-5-12-21(17)19(25)15-8-7-9-16(14-15)20(26)22-13-6-2-4-11-18(22)24/h7-9,14H,1-6,10-13H2
IUPAC name chemrof:IUPAC_name 1,1′-(1,3-Phenylenedicarbonyl)bis[hexahydro-2H-azepin-2-one]
Molecular formula chemrof:molecular_formula C20H24N2O4
Molecular mass chemrof:molecular_mass 356.422
Monoisotopic mass chemrof:monoisotopic_mass 356.173607
SMILES string chemrof:smiles_string O=C1CCCCCN1C(=O)c1cccc(C(=O)N2CCCCCC2=O)c1

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=7381-13-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.133.324 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60864049 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1875228 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8J2BLF2T65 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J421.857D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/81857 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72485506 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
22526f31-303b-4817-81d3-95c3df113efc Environmental → Air → Aircraft cruise height EF 3.1 kg 2
87849560-4a7b-4543-9640-0da88038e7f0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1a2f2d01-8f6d-44eb-819d-be9c194a15a6 Environmental → Air → Indoor EF 3.1 kg 2
be1cfe81-ef5b-4feb-bb16-f31660c4e11a Environmental → Air → Long-term EF 3.1 kg 0
1df26384-497f-4d06-80d3-22730a4dc6e0 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
e00ed052-0135-407b-8fc6-6cf91058b0ca Environmental → Air → Unknown EF 3.1 kg 2
444a87db-944a-4102-8859-603edfe7473f Environmental → Ground → Agricultural EF 3.1 kg 2
11f2e91f-6dc1-4ad3-83c9-ad5723bf709a Environmental → Ground → Non-agricultural EF 3.1 kg 2
2387bf85-f32c-4fa9-a7bd-241c99f345b1 Environmental → Ground → Unknown EF 3.1 kg 2
6b00084f-edfe-4f99-b172-be7755acaabb Environmental → Water → Long-term EF 3.1 kg 0
7e86b01e-883c-47a8-90af-f4b5aeabfbfc Environmental → Water → Ocean EF 3.1 kg 2
3d6aab18-c556-4657-ac9a-1d5713dde122 Environmental → Water → Surface water EF 3.1 kg 2
bebe2c1b-fda3-423e-864a-9eb9e91a9119 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-444dc192801b7bdc",
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      "@value": "1,1'-isophthaloylbiscaprolactam",
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        "7381-13-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=7381-13-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=7381-13-7"
        }
      ],
      "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": [
        "616-020-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=616-020-3"
      ],
      "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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