Consensus flow list

Identity

Type
Neutral molecule
CAS
118-96-7
EC
204-289-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 2,4,6-trinitrotoluene

Alternative labels

25

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string SPSSULHKWOKEEL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3
IUPAC name chemrof:IUPAC_name 2,4,6-trinitrotoluene
Molecular formula chemrof:molecular_formula C7H5N3O6
Molecular mass chemrof:molecular_mass 227.132
Monoisotopic mass chemrof:monoisotopic_mass 227.01783, 227.017835
SMILES string chemrof:smiles_string Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]

Known URLs

29

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=118-96-7 enrich_references.chebi_xrefs
cdc.gov https://www.cdc.gov/niosh-rtecs/XU2AB98.html enrich_references.pubchem_identifier_url
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:46053 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.003.900 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0967 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7024372 enrich_references.pubchem_identifier_url
DrugBank https://go.drugbank.com/drugs/DB01676 enrich_references.chebi_xrefs
drugbank.ca https://www.drugbank.ca/drugs/DB01676 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=36949 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1236345 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/H43RF5TRM5 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0245483 enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2904.20.20.00 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.477E enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C16391 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C16391 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=52430 enrich_references.pubchem_identifier_url
pdb-ccd pdb-ccd:TNL enrich_references.chebi_xrefs
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL1236345 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/8376 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#0209 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1356 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3366 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/19427119 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/20219247 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/28845964 enrich_references.chebi_xrefs
reaxys reaxys:1887900 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q170167 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/Trinitrotoluene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
f2154a7f-6555-11dd-ad8b-0800200c9a66 Environmental → Air → Aircraft cruise height EF 3.1 kg 6
4d9a8790-3ddd-11dd-9caf-0050c2490048 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 6
02158b15-2d6d-41a4-91f4-586016829bd0 Environmental → Air → Indoor EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cae-0050c2490048 Environmental → Air → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9cb0-0050c2490048 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cad-0050c2490048 Environmental → Air → Unknown EF 3.1 kg 6
08a91e70-3ddc-11dd-8ff3-0050c2490048 Environmental → Ground → Agricultural EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cb4-0050c2490048 Environmental → Ground → Non-agricultural EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cac-0050c2490048 Environmental → Ground → Unknown EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cb2-0050c2490048 Environmental → Water → Long-term EF 3.1 kg 0
4d9a8790-3ddd-11dd-9cb5-0050c2490048 Environmental → Water → Ocean EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cb1-0050c2490048 Environmental → Water → Surface water EF 3.1 kg 6
4d9a8790-3ddd-11dd-9cb3-0050c2490048 Environmental → Water → Unknown EF 3.1 kg 6

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-7e31ade3b361a675",
  "prefLabel": [
    {
      "@value": "2,4,6-trinitrotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1-methyl-2,4,6-trinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4,6-TNT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4,6-Trinitrotoluol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-methyl-1,3,5-trinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "4-Methyl-1,3,5-trinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-96-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "alpha-TNT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzene, 2-methyl-1,3,5-trinitro-",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Gradetol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-96-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "MeSH ID: D014303",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "s-trinitrotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "s-Trinitrotoluol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "sym-Trinitrotoluene",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "sym-Trinitrotoluol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "TNT",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tolit",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tolite",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Toluene, 2,4,6-trinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-96-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trinitrotoluen",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "trinitrotoluene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Trinitrotoluol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tritol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Tritol (explosive)",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-96-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Trotyl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1",
          "http://purl.obolibrary.org/obo/CHEBI_46053"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Trotyl oil",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "α-TNT",
      "@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=118-96-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C7H5N3O6"
      ],
      "attested_by": {
        "C7H5N3O6": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Cc1c([N+](=O)[O-])cc([N+](=O)[O-])cc1[N+](=O)[O-]"
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        }
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    },
    "https://w3id.org/chemrof/smiles_string": {
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      "@value": [
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      "provenance": [
        {
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        {
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      "attested_by": {
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3"
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        {
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          "prov:hadPrimarySource": [
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        }
      ],
      "attested_by": {
        "InChI=1S/C7H5N3O6/c1-4-6(9(13)14)2-5(8(11)12)3-7(4)10(15)16/h2-3H,1H3": [
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      }
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "SPSSULHKWOKEEL-UHFFFAOYSA-N"
      ],
      "attested_by": {
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      },
      "rdfs:label": "InChIKey",
      "provenance": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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