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2-(2-formyl-4-nitrophenoxy)hexanoic Acid

fo-85aa3fe198ee7bd3

Identity

Type
Neutral molecule
CAS
335153-21-4
EC
608-880-3
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 2-(2-formyl-4-nitrophenoxy)hexanoic Acid

Alternative labels

2

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BQZBIATZHUXDFL-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)
IUPAC name chemrof:IUPAC_name 2-(2-formyl-4-nitrophenoxy)hexanoic Acid
Molecular formula chemrof:molecular_formula C13H15NO6
Molecular mass chemrof:molecular_mass 281.264
Monoisotopic mass chemrof:monoisotopic_mass 281.089937
SMILES string chemrof:smiles_string CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=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=335153-21-4 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.107.479 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID60457713 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11173557 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q82280669 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
611ad7c9-a3a5-4316-b655-d3ef3baa686a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
f12adabb-ae25-469b-9bc2-c342fcb65094 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
390c2fa1-09b2-4872-bd1d-8be88c4c24a3 Environmental → Air → Indoor EF 3.1 kg 2
6fb247c2-64d3-4801-b2ce-50a4b9ed43f2 Environmental → Air → Long-term EF 3.1 kg 0
3a77eb83-6974-4ded-b7c5-8cbb2482ea8f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
0b851e16-5a90-4d07-9b28-7ae6ca40f873 Environmental → Air → Unknown EF 3.1 kg 2
6035e250-8813-4a50-8159-009f18dabd06 Environmental → Ground → Agricultural EF 3.1 kg 2
ca4052cd-d049-4bfb-a8e3-e0e31df538b3 Environmental → Ground → Non-agricultural EF 3.1 kg 2
df9cecbe-3ec2-4738-b2a0-feac065dd3bb Environmental → Ground → Unknown EF 3.1 kg 2
440903be-0c23-414b-b5c9-53430700f430 Environmental → Water → Long-term EF 3.1 kg 0
188ad802-cf6e-4206-8ee6-9a00ee76e1ad Environmental → Water → Ocean EF 3.1 kg 2
f72a7601-652d-46d6-a771-b65ffd632a60 Environmental → Water → Surface water EF 3.1 kg 2
0c8714bc-dd26-44a2-8b33-c42ca4b611fe 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-85aa3fe198ee7bd3",
  "prefLabel": [
    {
      "@value": "2-(2-formyl-4-nitrophenoxy)hexanoic Acid",
      "@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-(2′-Formyl-4′-nitrophenoxy)caproic acid",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:335153-21-4",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=335153-21-4"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hexanoic acid, 2-(2-formyl-4-nitrophenoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C13H15NO6"
      ],
      "attested_by": {
        "C13H15NO6": [
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          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
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      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
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      ],
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      "rdfs:label": "InChIKey",
      "provenance": [
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          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
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      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
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      "rdfs:label": "SMILES",
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      ],
      "provenance": [
        {
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
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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/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)"
      ],
      "provenance": [
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          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C13H15NO6/c1-2-3-4-12(13(16)17)20-11-6-5-10(14(18)19)7-9(11)8-15/h5-8,12H,2-4H2,1H3,(H,16,17)": [
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        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-(2-formyl-4-nitrophenoxy)hexanoic Acid"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-(2-formyl-4-nitrophenoxy)hexanoic Acid"
        ]
      },
      "attested_by": {
        "2-(2-formyl-4-nitrophenoxy)hexanoic Acid": [
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        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        281.264
      ],
      "provenance": [
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "281.264": [
          "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": [
        281.089937
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
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          ]
        },
        {
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          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(Oc1ccc([N+](=O)[O-])cc1C=O)C(=O)O"
          ]
        }
      ],
      "attested_by": {
        "281.089937": [
          "rdkit_post_consensus",
          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[335153-21-4]"
      }
    },
    {
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    {
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      }
    },
    {
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      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[335153-21-4]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "0b851e16-5a90-4d07-9b28-7ae6ca40f873",
    "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": [
        "335153-21-4"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=335153-21-4"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=335153-21-4"
        }
      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
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        ],
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    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
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      "rdfs:seeAlso": [
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      ],
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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