Consensus flow list

Identity

Type
Neutral molecule
CAS
30025-38-8
EC
405-820-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Mixture Of Isomers

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string GEZOSPWWMQDYMS-UHFFFAOYSA-N, QWOZZTWBWQMEPD-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H18O3/c1-3-8(9)11-7-5-6-10-4-2/h8-9H,3-7H2,1-2H3, InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3
IUPAC name chemrof:IUPAC_name 1-(2-ethoxypropoxy)-2-propanol, 1-(2-ethoxypropoxy)propan-2-ol, 1-(3-ethoxypropoxy)-1-propanol, 1-(3-ethoxypropoxy)propan-1-ol
Molecular formula chemrof:molecular_formula C8H18O3
SMILES string chemrof:smiles_string CCC(O)OCCCOCC, CCOC(C)COCC(C)O

Known URLs

8

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=10143-32-5 enrich_references.pubchem_identifier_url
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=30025-38-8 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.030.359 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10906185 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J101.447A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/57357911 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/93059 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q82874856 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
45dc21a8-18eb-4ee1-8840-aacff4497cae Environmental → Air → Aircraft cruise height EF 3.1 kg 4
36f486a7-7f2a-48fb-8710-d43967a7e61b Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
dbacfc5e-5c50-4ea8-8c3a-d48662861af0 Environmental → Air → Indoor EF 3.1 kg 4
bc053cf6-4935-48be-b2ca-66de51bc731b Environmental → Air → Long-term EF 3.1 kg 0
6a64ad69-fee6-4311-8be3-e22665fd9162 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
7be79fdd-0b1e-4bcb-a591-298f38fe12b7 Environmental → Air → Unknown EF 3.1 kg 4
a54ac46c-fdb7-4a2f-95a7-fa86acf2628f Environmental → Ground → Agricultural EF 3.1 kg 4
76388cf4-e183-465b-9b7c-0dc91c088254 Environmental → Ground → Non-agricultural EF 3.1 kg 4
09434166-ff88-4124-9f44-206f753882de Environmental → Ground → Unknown EF 3.1 kg 4
7c72c944-4838-44cb-8314-1ff6504cea42 Environmental → Water → Long-term EF 3.1 kg 0
8dd32588-725b-4a3f-8145-200d906bc556 Environmental → Water → Ocean EF 3.1 kg 4
ac8ad985-c976-417b-b4c5-7e244a7fa118 Environmental → Water → Surface water EF 3.1 kg 4
4f2d60f9-5857-47d8-8c0b-6084b59f9767 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-3c6da5002acb1740",
  "prefLabel": [
    {
      "@value": "Mixture Of Isomers",
      "@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-Ethoxymethylethoxy)propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:30025-38-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dipropylene glycol monoethyl ether",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:30025-38-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Ethoxy propoxy propanol",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:30025-38-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Propanol, (2-ethoxymethylethoxy)-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:30025-38-8",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C8H18O3"
      ],
      "attested_by": {
        "C8H18O3": [
          "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:93059",
            "CID:57357911"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(O)OCCCOCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "GEZOSPWWMQDYMS-UHFFFAOYSA-N",
        "QWOZZTWBWQMEPD-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "GEZOSPWWMQDYMS-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "QWOZZTWBWQMEPD-UHFFFAOYSA-N": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChIKey",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:93059",
            "CID:57357911"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(O)OCCCOCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "@value": [
        "CCC(O)OCCCOCC",
        "CCOC(C)COCC(C)O"
      ],
      "attested_by": {
        "CCC(O)OCCCOCC": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "CCOC(C)COCC(C)O": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "SMILES",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:93059",
            "CID:57357911"
          ],
          "prov:wasDerivedFrom": "pubchem.props.SMILES"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(O)OCCCOCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "@value": [
        "InChI=1S/C8H18O3/c1-3-8(9)11-7-5-6-10-4-2/h8-9H,3-7H2,1-2H3",
        "InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3"
      ],
      "attested_by": {
        "InChI=1S/C8H18O3/c1-3-8(9)11-7-5-6-10-4-2/h8-9H,3-7H2,1-2H3": [
          "enrich_references.pubchem_semantic",
          "rdkit_post_consensus"
        ],
        "InChI=1S/C8H18O3/c1-4-11-8(3)6-10-5-7(2)9/h7-9H,4-6H2,1-3H3": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "InChI",
      "provenance": [
        {
          "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CID:93059",
            "CID:57357911"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChI"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCC(O)OCCCOCC"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "@value": [
        "1-(2-ethoxypropoxy)-2-propanol",
        "1-(2-ethoxypropoxy)propan-2-ol",
        "1-(3-ethoxypropoxy)-1-propanol",
        "1-(3-ethoxypropoxy)propan-1-ol"
      ],
      "attested_by": {
        "1-(2-ethoxypropoxy)-2-propanol": [
          "enrich_references.pubchem_semantic"
        ],
        "1-(2-ethoxypropoxy)propan-2-ol": [
          "enrich_references.pubchem_semantic"
        ],
        "1-(3-ethoxypropoxy)-1-propanol": [
          "enrich_references.pubchem_semantic"
        ],
        "1-(3-ethoxypropoxy)propan-1-ol": [
          "enrich_references.pubchem_semantic"
        ]
      },
      "rdfs:label": "IUPAC name",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_semantic",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059",
          "CID:57357911"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers.IUPAC Name"
      }
    }
  },
  "references": [
    {
      "@id": "http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J101.447A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.030.359",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=10143-32-5",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID10906185",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/57357911",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:57357911;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[30025-38-8]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/93059",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[30025-38-8]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q82874856",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:93059;CAS:30025-38-8"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[30025-38-8]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "09434166-ff88-4124-9f44-206f753882de",
    "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": [
        "30025-38-8"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=30025-38-8"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "405-820-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=405-820-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

Keyboard

?
Show or hide this map
Esc
Close

More as the sections are built.