2-(1-methylethyl)-4,6-dinitrophenol

2,4-Dinitro-6-isopropylphenol
2-Isopropyl-4,6-dinitrophenol
4,6-Dinitro-2-isopropylphenol
DNPP
Motylkopielik
Phenol, 2-(1-methylethyl)-4,6-dinitro-
Phenol, 2-isopropyl-4,6-dinitro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	HBYHYLBZPLCIEE-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3
IUPAC name chemrof:IUPAC_name	2-(1-methylethyl)-4,6-dinitrophenol
Molecular formula chemrof:molecular_formula	C9H10N2O5
Molecular mass chemrof:molecular_mass	226.188
Monoisotopic mass chemrof:monoisotopic_mass	226.058971
SMILES string chemrof:smiles_string	CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O

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=118-95-6	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID6074463	enrich_references.pubchem_identifier_url
dtp.cancer.gov	https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5735	enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov	https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8FQ7F2ND56	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.599.557B	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/67056	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q82002795	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
e3fffafe-2e13-4457-ab29-9677c446f236	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
eabb10c9-b5a6-4e31-bb91-dc687f0ad7a1	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
c174d313-9049-4292-a8ed-70f4bd4098c5	Environmental → Air → Indoor	EF 3.1	kg	2
e939bf7c-1607-4489-aa73-91c4c6686462	Environmental → Air → Long-term	EF 3.1	kg	0
d3fb77f9-804f-4fd6-8116-dbe0bf2ec4be	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
6cf6c77f-4abe-4ae2-ac0f-dcb4b810bc70	Environmental → Air → Unknown	EF 3.1	kg	2
6ef14369-2b4c-4791-8ed7-da7f1f069e0b	Environmental → Ground → Agricultural	EF 3.1	kg	2
6a260efc-6117-40a8-94b2-a71d84b5ece5	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
33243c1e-3e5e-4c66-a21d-958746d0c7f8	Environmental → Ground → Unknown	EF 3.1	kg	2
26a141cc-48c3-45a2-963e-279e0f726c4e	Environmental → Water → Long-term	EF 3.1	kg	0
4e39886f-e799-4f40-874c-d1e4af2e324f	Environmental → Water → Ocean	EF 3.1	kg	2
6da5f8a4-cec4-478c-a833-25e4725721f6	Environmental → Water → Surface water	EF 3.1	kg	2
ec498930-7c7e-436b-bec5-2171e1994f21	Environmental → Water → Unknown	EF 3.1	kg	2

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

{
  "flow_object_id": "fo-34117dbb58a06046",
  "prefLabel": [
    {
      "@value": "2-(1-methylethyl)-4,6-dinitrophenol",
      "@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": "2,4-Dinitro-6-isopropylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Isopropyl-4,6-dinitrophenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4,6-Dinitro-2-isopropylphenol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "DNPP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Motylkopielik",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2-(1-methylethyl)-4,6-dinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Phenol, 2-isopropyl-4,6-dinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:118-95-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C9H10N2O5"
      ],
      "attested_by": {
        "C9H10N2O5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67056"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "HBYHYLBZPLCIEE-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "HBYHYLBZPLCIEE-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:67056"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(1-methylethyl)-4,6-dinitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ],
      "attested_by": {
        "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-(1-methylethyl)-4,6-dinitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C9H10N2O5/c1-5(2)7-3-6(10(13)14)4-8(9(7)12)11(15)16/h3-5,12H,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(1-methylethyl)-4,6-dinitrophenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-(1-methylethyl)-4,6-dinitrophenol"
        ]
      },
      "attested_by": {
        "2-(1-methylethyl)-4,6-dinitrophenol": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        226.188
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ],
      "attested_by": {
        "226.188": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "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": [
        226.058971
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)C1=C(C(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-])O"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1O"
          ]
        }
      ],
      "attested_by": {
        "226.058971": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J1.599.557B",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=118-95-6",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID6074463",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    },
    {
      "@id": "https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=5735",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/8FQ7F2ND56",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/67056",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[118-95-6]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82002795",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:67056;CAS:118-95-6"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[118-95-6]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "26a141cc-48c3-45a2-963e-279e0f726c4e",
    "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": [
        "118-95-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=118-95-6"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

2-(1-methylethyl)-4,6-dinitrophenol

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard