Consensus flow list

Identity

Type
Neutral molecule
CAS
37224-61-6
EC
253-410-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Isooctyldinitrophenol

Alternative labels

1

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GTZIIROKEBQZNJ-UHFFFAOYSA-N, JKFMWCBNRBUHPM-UHFFFAOYSA-N, LZHVTZNVSMHVQV-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-9-12(17)14(16(20)21)13(11)15(18)19/h8-10,17H,3-7H2,1-2H3
IUPAC name chemrof:IUPAC_name Isooctyldinitrophenol
Molecular formula chemrof:molecular_formula C14H20N2O5
SMILES string chemrof:smiles_string CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]

Known URLs

7

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=37224-61-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.048.538 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID80958398 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3278564 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/23046587 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/73555759 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82938911 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
6a064547-9174-4e98-bed3-d19281b4683e Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e4f799fb-0d69-4797-aa73-f34b1e34d5d0 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
e13d1083-465a-4328-985f-d2f3d62dd4ea Environmental → Air → Indoor EF 3.1 kg 2
f4e5a8c1-eeae-4738-9770-82df8afa4850 Environmental → Air → Long-term EF 3.1 kg 0
acfb88f5-9dae-4323-8c9d-2304dc9c392c Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
db760d49-958c-458c-94a2-0d2ced600c87 Environmental → Air → Unknown EF 3.1 kg 2
4d433ceb-df7c-4114-8d88-fa5496741404 Environmental → Ground → Agricultural EF 3.1 kg 2
460a6a6d-1986-457e-ac98-8941673d0398 Environmental → Ground → Non-agricultural EF 3.1 kg 2
4dd61cf1-35f0-4c70-b228-a40f217b6132 Environmental → Ground → Unknown EF 3.1 kg 2
2eb0fe1e-4417-45c9-8e42-18f7f45fcf5f Environmental → Water → Long-term EF 3.1 kg 0
c2246328-ff76-474c-9bb5-fac2422367dc Environmental → Water → Ocean EF 3.1 kg 2
5ee97c00-8b5d-461f-b294-140cc9f7373d Environmental → Water → Surface water EF 3.1 kg 2
21f983d7-0a22-4a60-829b-6663cffff8e0 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-7f4a7f86909993fa",
  "prefLabel": [
    {
      "@value": "Isooctyldinitrophenol",
      "@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": "Phenol, isooctyldinitro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:37224-61-6",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
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      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C14H20N2O5"
      ],
      "attested_by": {
        "C14H20N2O5": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "Molecular formula",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
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          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GTZIIROKEBQZNJ-UHFFFAOYSA-N",
        "JKFMWCBNRBUHPM-UHFFFAOYSA-N",
        "LZHVTZNVSMHVQV-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "JKFMWCBNRBUHPM-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "LZHVTZNVSMHVQV-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ],
        "GTZIIROKEBQZNJ-UHFFFAOYSA-N": [
          "rdkit_post_consensus"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
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          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
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          "prov:hadPrimarySource": [
            "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
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          "prov:hadPrimarySource": [
            "Isooctyldinitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-9-12(17)14(16(20)21)13(11)15(18)19/h8-10,17H,3-7H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "Isooctyldinitrophenol"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(C)CCCCCc1ccc(O)c([N+](=O)[O-])c1[N+](=O)[O-]"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C14H20N2O5/c1-10(2)6-4-3-5-7-11-8-9-12(17)14(16(20)21)13(11)15(18)19/h8-10,17H,3-7H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "Isooctyldinitrophenol"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "Isooctyldinitrophenol"
        ]
      },
      "attested_by": {
        "Isooctyldinitrophenol": [
          "opsin_iupac"
        ]
      }
    }
  },
  "references": [
    {
      "@id": "https://chem.echa.europa.eu/100.048.538",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
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        "prov:wasDerivedFrom": "pubchem.identifiers[37224-61-6]"
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    },
    {
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  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "21f983d7-0a22-4a60-829b-6663cffff8e0",
    "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": {
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      "@value": [
        "37224-61-6"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=37224-61-6"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
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        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
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      ],
      "provenance": {
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        "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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