Consensus flow list

Identity

Type
Neutral molecule
CAS
110964-79-9
EC
601-017-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 4-(methylsulfonyl)-2-nitrobenzoic Acid

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string QNOUABMNRMROSL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H7NO6S/c1-16(14,15)5-2-3-6(8(10)11)7(4-5)9(12)13/h2-4H,1H3,(H,10,11)
IUPAC name chemrof:IUPAC_name 4-(methylsulfonyl)-2-nitrobenzoic Acid
Molecular formula chemrof:molecular_formula C8H7NO6S
Molecular mass chemrof:molecular_mass 245.212
Monoisotopic mass chemrof:monoisotopic_mass 244.999408
SMILES string chemrof:smiles_string CS(=O)(=O)c1ccc(C(=O)O)c([N+](=O)[O-])c1

Known URLs

7

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=110964-79-9 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.115.998 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID0074639 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/J4SJH38VPA enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J416.787B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/184292 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q72495009 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
79db2b23-6230-4fc4-b61e-04a0bd714b72 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
10aa264f-411f-432f-a790-f9da671f9db1 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5a4369f0-8dd2-4d97-bcab-bb5abc3cddbd Environmental → Air → Indoor EF 3.1 kg 4
9ef8e3fa-e563-4f96-94ed-5b54a8e98fcc Environmental → Air → Long-term EF 3.1 kg 0
8bdfa261-21f6-4fc2-adc3-c370e2dfe955 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
57cd9cb3-dd4b-4c3a-ace7-ae4507b28e9b Environmental → Air → Unknown EF 3.1 kg 4
cd2c71bd-e761-4fa0-be78-5a5219168825 Environmental → Ground → Agricultural EF 3.1 kg 4
72941d91-c5f2-4b5b-99b1-930fcac50046 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d432fc84-e12d-4d1d-84b8-b7141f8b32d4 Environmental → Ground → Unknown EF 3.1 kg 4
96141404-b89f-433c-a865-d8315f6cf3f2 Environmental → Water → Long-term EF 3.1 kg 0
0797df82-6fba-415c-8319-76ba526f51d3 Environmental → Water → Ocean EF 3.1 kg 4
958fd40f-09cf-4e4f-9768-7f1043fe51b4 Environmental → Water → Surface water EF 3.1 kg 4
50cc95be-9ab2-4ede-ae8d-18167b5884c3 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-729fd0c86dd5f8f5",
  "prefLabel": [
    {
      "@value": "4-(methylsulfonyl)-2-nitrobenzoic Acid",
      "@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": "2-Nitro-4-(methylsulfonyl)benzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110964-79-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110964-79-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Nitro-p-methylsulfonyl benzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:110964-79-9",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=110964-79-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Mesyl-2-nitrobenzoic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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          "https://commonchemistry.cas.org/detail?cas_rn=110964-79-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzoic acid, 4-(methylsulfonyl)-2-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@value": [
        "C8H7NO6S"
      ],
      "attested_by": {
        "C8H7NO6S": [
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          "rdkit_post_consensus"
        ]
      },
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      "provenance": [
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        },
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    },
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    },
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    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
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      ],
      "provenance": {
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        "prov:hadPrimarySource": [
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      },
      "attested_by": {
        "4-(methylsulfonyl)-2-nitrobenzoic Acid": [
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
      "@value": [
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      ],
      "provenance": [
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CS(=O)(=O)C1=CC(=C(C=C1)C(=O)O)[N+](=O)[O-]"
          ]
        },
        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "245.212": [
          "rdkit_post_consensus",
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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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      ],
      "attested_by": {
        "244.999408": [
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        ]
      },
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    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "0797df82-6fba-415c-8319-76ba526f51d3",
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    "semantic_typing": {
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  "@type": [
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}

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