Consensus flow list

Identity

Type
Neutral molecule
CAS
599-61-1
EC
209-967-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3,3'-sulfonyldianiline

Alternative labels

15

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LJGHYPLBDBRCRZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C12H12N2O2S/c13-9-3-1-5-11(7-9)17(15,16)12-6-2-4-10(14)8-12/h1-8H,13-14H2
IUPAC name chemrof:IUPAC_name 3,3'-sulfonyldianiline
Molecular formula chemrof:molecular_formula C12H12N2O2S
Molecular mass chemrof:molecular_mass 248.307
Monoisotopic mass chemrof:monoisotopic_mass 248.061949
SMILES string chemrof:smiles_string Nc1cccc(S(=O)(=O)c2cccc(N)c2)c1

Known URLs

10

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=599-61-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.009.062 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID3044962 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=20610 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1535508 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/YFY9Q1LQN9 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246006 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J55.233J enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11741 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27294498 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
bd6a79de-8ba3-46e8-b525-082e52be861d Environmental → Air → Aircraft cruise height EF 3.1 kg 4
153ac8e9-a2d4-40e2-bee0-226965cc59a9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
91bd116c-2cb4-4810-8ed2-1c25ccd072dd Environmental → Air → Indoor EF 3.1 kg 4
8d81aff3-487a-422e-a448-930741859b2d Environmental → Air → Long-term EF 3.1 kg 0
4b4ea515-e607-490c-907f-37d7ef00bd36 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
1736f112-12c8-473d-8d9f-e16264aea0d5 Environmental → Air → Unknown EF 3.1 kg 4
d45ff253-f83e-4c0b-913b-dbb70fc57070 Environmental → Ground → Agricultural EF 3.1 kg 4
d1ec9d2d-cdb0-4a98-873c-9c1581a91738 Environmental → Ground → Non-agricultural EF 3.1 kg 4
bd955aa5-4e44-4676-b8a8-1c37cfabe78b Environmental → Ground → Unknown EF 3.1 kg 4
e1aaad8a-c4b8-4f7a-9a23-4e316af43fe1 Environmental → Water → Long-term EF 3.1 kg 0
83d2346b-9bcc-4c83-8101-6787c508f1b9 Environmental → Water → Ocean EF 3.1 kg 4
bd03f37d-a36b-432e-be8a-1f1b273dce35 Environmental → Water → Surface water EF 3.1 kg 4
364d9a18-a8f3-4d85-9f9a-a01d80825c24 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-f4aff444a097ed0c",
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    {
      "@value": "3,3'-sulfonyldianiline",
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  "altLabel": [
    {
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    {
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  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "153ac8e9-a2d4-40e2-bee0-226965cc59a9",
    "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": [
        "599-61-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=599-61-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=599-61-1"
        }
      ],
      "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": [
        "209-967-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=209-967-5"
      ],
      "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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