Consensus flow list

Identity

Type
NeutralMolecule
CAS
97-00-7
EC
202-551-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for 1-chloro-2,4-dinitrobenzene

Alternative labels

17

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VYZAHLCBVHPDDF-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
IUPAC name chemrof:IUPAC_name 1-chloro-2,4-dinitrobenzene
Molecular formula chemrof:molecular_formula C6H3ClN2O4
Molecular mass chemrof:molecular_mass 202.553
Monoisotopic mass chemrof:monoisotopic_mass 201.97813, 201.978134
SMILES string chemrof:smiles_string O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1

Known URLs

41

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=97-00-7 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:34718 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.002.321 enrich_references.pubchem_identifier_url
chemicalsafety.ilo.org https://chemicalsafety.ilo.org/dyn/icsc/showcard.display?p_card_id=0416 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID6020278 enrich_references.pubchem_identifier_url
drugbank.ca https://www.drugbank.ca/drugs/DB11831 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=6292 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL292687 enrich_references.pubchem_identifier_url
gmelin gmelin:28481 enrich_references.chebi_xrefs
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/GE3IBT7BMN enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0243844 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.974H enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C14397 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C14397 enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=55021 enrich_references.pubchem_identifier_url
ncithesaurus.nci.nih.gov https://ncithesaurus.nci.nih.gov/ncitbrowser/ConceptReport.jsp?dictionary=NCI_Thesaurus&ns=ncit&code=C439 enrich_references.pubchem_identifier_url
platform.opentargets.org https://platform.opentargets.org/drug/CHEMBL292687 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#1577 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/erg/#3441 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/substance/?source=niaid&sourceid=002989 enrich_references.pubchem_identifier_url
PubMed https://pubmed.ncbi.nlm.nih.gov/1155304 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/12176098 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1447476 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15009707 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/15588915 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1640019 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18316151 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/18775882 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/19171927 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/1982449 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/25515858 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/29079364 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/3180787 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/6446435 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7059096 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7179722 enrich_references.chebi_xrefs
PubMed https://pubmed.ncbi.nlm.nih.gov/7994925 enrich_references.chebi_xrefs
reaxys reaxys:613161 enrich_references.chebi_xrefs
wikidata.org https://www.wikidata.org/wiki/Q209216 enrich_references.pubchem_identifier_url
Wikipedia https://en.wikipedia.org/wiki/2,4-Dinitrochlorobenzene enrich_references.chebi_xrefs

Elementary flows

13
Flow Context Source Unit CFs
c5faacf4-491e-41b3-8b9c-01c0b6fd7d03 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
22fdf974-2f07-4991-a122-b42916493a7c Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1e9d4975-d6c4-484b-bcb3-b627d6a17977 Environmental → Air → Indoor EF 3.1 kg 2
d06fcbd0-8fef-4388-8412-1cbbba019526 Environmental → Air → Long-term EF 3.1 kg 0
b7b65fd7-88d1-47b4-98bf-1badc7187933 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0542eeef-5402-4378-926c-64ad7879b39f Environmental → Air → Unknown EF 3.1 kg 2
fae8ed9d-aac9-4f80-b442-6e0e0b36bc6a Environmental → Ground → Agricultural EF 3.1 kg 2
3df9ab9a-1ba3-4477-a7f3-8a3a96b3a3fd Environmental → Ground → Non-agricultural EF 3.1 kg 2
4b5b7827-bb59-4075-933b-b2329a1d576e Environmental → Ground → Unknown EF 3.1 kg 2
8275e0dc-cf7e-41b4-b232-6865c43e357e Environmental → Water → Long-term EF 3.1 kg 0
1ae7afc0-b279-41be-9265-262e0c376296 Environmental → Water → Ocean EF 3.1 kg 2
1758c02f-5a9c-44ec-b0cd-41d59a8d867d Environmental → Water → Surface water EF 3.1 kg 2
0839d7fe-60dc-4353-80b3-cf17b8a6b74a Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-ad337d99b01ec2d0",
  "prefLabel": [
    {
      "@value": "1-chloro-2,4-dinitrobenzene",
      "@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": "1,3-Dinitro-4-chlorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Chloro-2,4-dinitrobenzol",
      "@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_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "1-Chloro-2,4-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=97-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,4-Dinitro-1-chlorobenzene",
      "@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_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Dinitrochlorobenzene",
      "@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_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2,4-Dinitrophenyl chloride",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "2-Chloro-1,5-dinitrobenzene",
      "@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=97-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Chloro-1,3-dinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "6-Chloro-1,3-dinitrobenzene",
      "@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_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Benzene, 1-chloro-2,4-dinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:97-00-7",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=97-00-7"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Cdnb",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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          "http://purl.obolibrary.org/obo/CHEBI_34718"
        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Chlorodinitrobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "ClDNB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "Dinitrochlorobenzene",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "DNCB",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "DNPCl",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "chebi_altlabels",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "chebi synonym match"
      }
    },
    {
      "@value": "MeSH ID: D004137",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C6H3ClN2O4"
      ],
      "attested_by": {
        "C6H3ClN2O4": [
          "enrich_references.chebi_semantic",
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.generalized_empirical_formula"
        },
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1"
      ],
      "provenance": [
        {
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          "prov:hadPrimarySource": [
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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/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H"
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      "provenance": [
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    },
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      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "VYZAHLCBVHPDDF-UHFFFAOYSA-N"
      ],
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      "rdfs:label": "InChIKey",
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    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "@value": [
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      ],
      "attested_by": {
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      },
      "rdfs:label": "Molecular mass",
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      ]
    },
    "https://w3id.org/chemrof/monoisotopic_mass": {
      "@id": "https://w3id.org/chemrof/monoisotopic_mass",
      "@value": [
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      ],
      "attested_by": {
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        "201.978134": [
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      },
      "rdfs:label": "Monoisotopic mass",
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL",
      "provenance": [
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          "prov:wasDerivedFrom": "chebi.basic_property_values.monoisotopic_mass"
        },
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
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          "prov:hadPrimarySource": [
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        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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          "prov:hadPrimarySource": [
            "O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1"
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      ]
    },
    "https://w3id.org/chemrof/elemental_charge": {
      "@id": "https://w3id.org/chemrof/elemental_charge",
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