Consensus flow list

Identity

Type
NeutralMolecule
CAS
6940-53-0
EC
230-086-7
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 1-chloro-2,5-dimethoxy-4-nitrobenzene

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ORLPGMKKCAEWOW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H8ClNO4/c1-13-7-4-6(10(11)12)8(14-2)3-5(7)9/h3-4H,1-2H3
IUPAC name chemrof:IUPAC_name 1-chloro-2,5-dimethoxy-4-nitrobenzene
Molecular formula chemrof:molecular_formula C8H8ClNO4
Molecular mass chemrof:molecular_mass 217.608
Monoisotopic mass chemrof:monoisotopic_mass 217.014185
SMILES string chemrof:smiles_string COc1cc([N+](=O)[O-])c(OC)cc1Cl

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=6940-53-0 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.027.351 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8064511 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=60143 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/M87F4QQ3NQ enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J160.887H enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/81362 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72518603 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
9b9a5f8b-2689-4f05-855c-d49462066088 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
1a014817-a197-4841-b92d-ff6ea5498c82 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
68029ea2-01ff-4ea0-a3a2-54bd071735d1 Environmental → Air → Indoor EF 3.1 kg 2
bbe7e99b-c0c0-4d63-ac37-31b64b43de63 Environmental → Air → Long-term EF 3.1 kg 0
4022d1fc-838c-48d1-83d3-adfac186c83d Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
37526145-0d9b-421f-9b24-2a589a6a2dbb Environmental → Air → Unknown EF 3.1 kg 2
a93274a4-5b40-4b89-9ad8-e57e5255d49b Environmental → Ground → Agricultural EF 3.1 kg 2
d3b46d60-c9ca-46c4-b78f-14c5e000bdf7 Environmental → Ground → Non-agricultural EF 3.1 kg 2
29cd669b-77b0-47c5-b1de-bacac5b9f66a Environmental → Ground → Unknown EF 3.1 kg 2
963f17f7-6b49-4365-bdbe-fddac20ecf39 Environmental → Water → Long-term EF 3.1 kg 0
989bcd8c-b82e-46c4-8a96-7911f8fff670 Environmental → Water → Ocean EF 3.1 kg 2
eaf937aa-b96b-446b-b9d2-d9d13857f953 Environmental → Water → Surface water EF 3.1 kg 2
6642aff7-1af1-4242-b148-0b317b289384 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-15c6aec0131a95e1",
  "prefLabel": [
    {
      "@value": "1-chloro-2,5-dimethoxy-4-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Chloro-2,5-bis(methyloxy)-4-nitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=6940-53-0"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,5-Dimethoxy-4-chloronitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:6940-53-0",
          "EF 3.1",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-2,5-dimethoxynitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1-chloro-2,5-dimethoxy-4-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
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  ],
  "properties": {
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        "C8H8ClNO4"
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    },
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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      "attested_by": {
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      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "rdfs:label": "Monoisotopic mass",
      "@value": [
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      "provenance": [
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          ]
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        {
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      ],
      "attested_by": {
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        ]
      },
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  },
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  "@type": [
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}

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