Consensus flow list

Identity

Type
NeutralMolecule
CAS
88-44-8
EC
201-831-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 4-aminotoluene-3-sulphonic Acid

Alternative labels

14

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string LTPSRQRIPCVMKQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H9NO3S/c1-5-2-3-6(8)7(4-5)12(9,10)11/h2-4H,8H2,1H3,(H,9,10,11)
IUPAC name chemrof:IUPAC_name 4-aminotoluene-3-sulphonic Acid
Molecular formula chemrof:molecular_formula C7H9NO3S
Molecular mass chemrof:molecular_mass 187.22
Monoisotopic mass chemrof:monoisotopic_mass 187.030314
SMILES string chemrof:smiles_string Cc1ccc(N)c(S(=O)(=O)O)c1

Known URLs

11

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=88-44-8 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.665 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7026526 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=7544 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL2143677 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/FF86IBK68Z enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2921.43.90.40 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J9.671G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6934 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=020179 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27277954 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
8a81d076-2abc-4339-a040-422f95810342 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
2280e1d0-de96-4392-be6b-956e2b7f11ff Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
5b698060-9525-4dc5-b6e8-91588ab94bc6 Environmental → Air → Indoor EF 3.1 kg 4
ca60d405-ce0d-40b0-85f3-84c0fba916bd Environmental → Air → Long-term EF 3.1 kg 0
64809da7-9943-4dc4-ac6f-6fbf8fe2a783 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
eb58d319-9a25-4fa5-84f0-886fcec8fb80 Environmental → Air → Unknown EF 3.1 kg 4
a95a194a-30fe-4d44-94ba-63a5eb95885b Environmental → Ground → Agricultural EF 3.1 kg 4
531b7cfb-b417-4ee7-8269-22e1b833ff44 Environmental → Ground → Non-agricultural EF 3.1 kg 4
c733d2dc-63e9-4fd0-abff-db27fd98d26a Environmental → Ground → Unknown EF 3.1 kg 4
01d2d70d-0ee3-4026-9c3e-602eaa79231a Environmental → Water → Long-term EF 3.1 kg 0
23f08a1b-ce1a-4cdc-9dbc-2f5605c183ee Environmental → Water → Ocean EF 3.1 kg 4
6d5ec0c3-4cbc-4427-853f-a612d245a2f9 Environmental → Water → Surface water EF 3.1 kg 4
7e22bf14-fdf4-4b1c-8b50-f590725b1874 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-41a1f0e6ad5adc6d",
  "prefLabel": [
    {
      "@value": "4-aminotoluene-3-sulphonic Acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-Amino-4-methylbenzene-2-sulfonic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Amino-5-methyl-1-benzenesulfonic acid",
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      }
    },
    {
      "@value": "2-Amino-5-methylbenzenesulfonic acid",
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    },
    {
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      "@value": "4-Methylaniline-2-sulfonic acid",
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    },
    {
      "@value": "4B Acid",
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    },
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      "@value": "6-Amino-m-toluenesulfonic acid",
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    {
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    {
      "@value": "m-Toluenesulfonic acid, 6-amino-",
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      }
    },
    {
      "@value": "p-Toluidine-2-sulfonic acid",
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    {
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          "CID:6934;CAS:88-44-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[88-44-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "01d2d70d-0ee3-4026-9c3e-602eaa79231a",
    "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": [
        "88-44-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=88-44-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=88-44-8"
        }
      ],
      "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": [
        "201-831-3"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=201-831-3"
      ],
      "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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