1,1-bis(4-ethoxyphenyl)-2-nitropropane

1,1-Bis(p-ethoxyphenyl)-2-nitropropane
1,1′-(2-Nitropropylidene)bis[4-ethoxybenzene]
AI 3-27990
Benzene, 1,1′-(2-nitropropylidene)bis[4-ethoxy-
ENP
Propane, 1,1-bis(p-ethoxyphenyl)-2-nitro-

Property	Value
InChI2D key string chemrof:inchi2d_key_string	TZAHJOSARIOWIQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string	InChI=1S/C19H23NO4/c1-4-23-17-10-6-15(7-11-17)19(14(3)20(21)22)16-8-12-18(13-9-16)24-5-2/h6-14,19H,4-5H2,1-3H3
IUPAC name chemrof:IUPAC_name	1,1-bis(4-ethoxyphenyl)-2-nitropropane
Molecular formula chemrof:molecular_formula	C19H23NO4
Molecular mass chemrof:molecular_mass	329.396
Monoisotopic mass chemrof:monoisotopic_mass	329.162708
SMILES string chemrof:smiles_string	CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1

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=26258-70-8	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID20897338	enrich_references.pubchem_identifier_url
jglobal.jst.go.jp	http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J851.844K	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/33441	enrich_references.pubchem_compound
wikidata.org	https://www.wikidata.org/wiki/Q82873304	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
8b95c166-38b0-4d69-b9ef-a2040e2cd1b6	Environmental → Air → Aircraft cruise height	EF 3.1	kg	2
6256b510-604c-427d-bada-dfeb09d6d680	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	2
df1cd1ac-2d0a-4b09-9237-3aa8a9acd7df	Environmental → Air → Indoor	EF 3.1	kg	2
1b84fd48-cac6-424a-a8e8-921ea4e1cdc9	Environmental → Air → Long-term	EF 3.1	kg	0
b8df8dbc-7b4d-471f-9aa2-c5677b80e000	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	2
1ccda805-80f2-4d4d-bdba-123a1cba8798	Environmental → Air → Unknown	EF 3.1	kg	2
11a5cc6a-913d-4f86-ba71-48dc1aa4023a	Environmental → Ground → Agricultural	EF 3.1	kg	2
b9451861-bcfd-40f6-979b-083837409a42	Environmental → Ground → Non-agricultural	EF 3.1	kg	2
fffa4786-5e09-4a83-82c6-e20505dbda02	Environmental → Ground → Unknown	EF 3.1	kg	2
9163b852-afec-419b-af7a-4d44067c48db	Environmental → Water → Long-term	EF 3.1	kg	0
773c7cbb-83d1-4c0a-8fde-78da2db715a0	Environmental → Water → Ocean	EF 3.1	kg	2
49cf198c-1c61-47b0-a7f2-4c7945efcfbd	Environmental → Water → Surface water	EF 3.1	kg	2
e46b2ea5-e29d-49b8-86f0-4c0ea71902c8	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-ee732ae111691723",
  "prefLabel": [
    {
      "@value": "1,1-bis(4-ethoxyphenyl)-2-nitropropane",
      "@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": "1,1-Bis(p-ethoxyphenyl)-2-nitropropane",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,1′-(2-Nitropropylidene)bis[4-ethoxybenzene]",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "AI 3-27990",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Benzene, 1,1′-(2-nitropropylidene)bis[4-ethoxy-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "ENP",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propane, 1,1-bis(p-ethoxyphenyl)-2-nitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:26258-70-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C19H23NO4"
      ],
      "attested_by": {
        "C19H23NO4": [
          "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:33441"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "TZAHJOSARIOWIQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "TZAHJOSARIOWIQ-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:33441"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-bis(4-ethoxyphenyl)-2-nitropropane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C19H23NO4/c1-4-23-17-10-6-15(7-11-17)19(14(3)20(21)22)16-8-12-18(13-9-16)24-5-2/h6-14,19H,4-5H2,1-3H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "1,1-bis(4-ethoxyphenyl)-2-nitropropane"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C19H23NO4/c1-4-23-17-10-6-15(7-11-17)19(14(3)20(21)22)16-8-12-18(13-9-16)24-5-2/h6-14,19H,4-5H2,1-3H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "1,1-bis(4-ethoxyphenyl)-2-nitropropane"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "1,1-bis(4-ethoxyphenyl)-2-nitropropane"
        ]
      },
      "attested_by": {
        "1,1-bis(4-ethoxyphenyl)-2-nitropropane": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        329.396
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "329.396": [
          "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": [
        329.162708
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOC1=CC=C(C=C1)C(C2=CC=C(C=C2)OCC)C(C)[N+](=O)[O-]"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCOc1ccc(C(c2ccc(OCC)cc2)C(C)[N+](=O)[O-])cc1"
          ]
        }
      ],
      "attested_by": {
        "329.162708": [
          "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=J851.844K",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:33441;CAS:26258-70-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26258-70-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:33441;CAS:26258-70-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26258-70-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID20897338",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:33441;CAS:26258-70-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26258-70-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/33441",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:33441;CAS:26258-70-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[26258-70-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82873304",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:33441;CAS:26258-70-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[26258-70-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "11a5cc6a-913d-4f86-ba71-48dc1aa4023a",
    "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": [
        "26258-70-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=26258-70-8"
        }
      ],
      "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"
  ]
}

1,1-bis(4-ethoxyphenyl)-2-nitropropane

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

Keyboard