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2,4-dinitro-5-methylphenol

fo-e712bd8dd75d2a08

Identity

Type
Neutral molecule
CAS
616-73-9
EC
—
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2,4-dinitro-5-methylphenol

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string ZIFGQZOJBWXBNW-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H6N2O5/c1-4-2-7(10)6(9(13)14)3-5(4)8(11)12/h2-3,10H,1H3
IUPAC name chemrof:IUPAC_name 2,4-dinitro-5-methylphenol
Molecular formula chemrof:molecular_formula C7H6N2O5
Molecular mass chemrof:molecular_mass 198.134
Monoisotopic mass chemrof:monoisotopic_mass 198.027671
SMILES string chemrof:smiles_string Cc1cc(O)c([N+](=O)[O-])cc1[N+](=O)[O-]

Known URLs

5

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=616-73-9 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9073919 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J67.712D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/12030 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82002496 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
20d9e4c5-bb2e-4d3a-896e-11eb55966b06 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
99ff3647-fa33-4885-a306-ec5eba5e157f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
95b41c49-6366-4b75-abbd-dd93937c63ff Environmental → Air → Indoor EF 3.1 kg 2
32427d01-fbd1-4f58-bca1-09bd4baf5650 Environmental → Air → Long-term EF 3.1 kg 0
3b204517-fbfc-4183-82ad-fdc3d6153497 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
1b45bc2b-57df-4fe4-8d3f-fc010544aadc Environmental → Air → Unknown EF 3.1 kg 2
b4325c5a-bf5f-4ce9-bb27-c2fb2401f51c Environmental → Ground → Agricultural EF 3.1 kg 2
096db34f-26b4-4b78-92b7-a20bd23dcc54 Environmental → Ground → Non-agricultural EF 3.1 kg 2
2af21a9c-ee2d-4176-af54-82b487423902 Environmental → Ground → Unknown EF 3.1 kg 2
f0ad1cca-0fdb-4e27-b556-e4eae5ff597c Environmental → Water → Long-term EF 3.1 kg 0
7fd2af0b-3426-41a9-bb6a-71511efa627b Environmental → Water → Ocean EF 3.1 kg 2
affdfb84-0453-431c-8798-4fd093254568 Environmental → Water → Surface water EF 3.1 kg 2
e7770219-5337-4e2a-8446-f557d7721513 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-e712bd8dd75d2a08",
  "prefLabel": [
    {
      "@value": "2,4-dinitro-5-methylphenol",
      "@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": "3-Methyl-4,6-dinitrophenol",
      "@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=616-73-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,6-Dinitro-3-methylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=616-73-9"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,6-Dinitro-m-cresol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "5-Methyl-2,4-dinitrophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "m-Cresol, 4,6-dinitro-",
      "@language": "en",
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      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 5-methyl-2,4-dinitro-",
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      "rdfs:label": "SMILES",
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      ],
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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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",
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      "attested_by": {
        "2,4-dinitro-5-methylphenol": [
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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: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": {
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      "attested_by": {
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          "rdkit_post_consensus",
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        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
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  },
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        "prov:wasDerivedFrom": "pubchem.identifiers[616-73-9]"
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  ],
  "created_from": {
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    "seed_uuid": "096db34f-26b4-4b78-92b7-a20bd23dcc54",
    "seed_source": "EF 3.1",
    "semantic_typing": {
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      "reason": "",
      "types": [
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  "origin_qualifier": null,
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  ]
}

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