Consensus flow list

Identity

Type
NeutralMolecule
CAS
7659-86-1
EC
231-626-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for 2-ethylhexyl Sulfanylacetate

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OWHSTLLOZWTNTQ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3
IUPAC name chemrof:IUPAC_name 2-ethylhexyl Sulfanylacetate
Molecular formula chemrof:molecular_formula C10H20O2S
Molecular mass chemrof:molecular_mass 204.335
Monoisotopic mass chemrof:monoisotopic_mass 204.118401
SMILES string chemrof:smiles_string CCCCC(CC)COC(=O)CS

Known URLs

9

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=7659-86-1 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.028.752 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID4027656 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1869371 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X6P51ASB6H enrich_references.pubchem_identifier_url
hts.usitc.gov https://hts.usitc.gov/search?query=2930.90.92.12 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J150.356A enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/24309 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27887386 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
f2343d61-aaf9-4f3b-9940-74dbcc7d70c0 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
e0b14887-332f-4628-9f28-51dfb7b480bc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
d2b0b883-860f-4280-b58f-74098a91f72b Environmental → Air → Indoor EF 3.1 kg 2
2abb3870-d25b-4ef8-8adc-4768b7a89961 Environmental → Air → Long-term EF 3.1 kg 0
32d0ad6d-603c-4f01-bb2a-550afce79f93 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f0cd9127-05f5-43af-a886-4afa3eeb941b Environmental → Air → Unknown EF 3.1 kg 2
4567eb37-e411-4759-a7aa-66f1d4db168c Environmental → Ground → Agricultural EF 3.1 kg 2
a8275d69-1a8f-46c6-9b45-57756b24804e Environmental → Ground → Non-agricultural EF 3.1 kg 2
00779b63-2f13-4fdf-8498-a0518d82390a Environmental → Ground → Unknown EF 3.1 kg 2
e895aafa-f310-4c35-9aaf-d8d21afd0045 Environmental → Water → Long-term EF 3.1 kg 0
1edfc401-aeaa-4824-b32d-4772ae41153d Environmental → Water → Ocean EF 3.1 kg 2
ae5cbf67-2694-45fc-8a4e-a3aa8d22eaed Environmental → Water → Surface water EF 3.1 kg 2
ccc21bbc-7928-404e-bb3f-dbeeb0e48826 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-b61ab14e9634eae6",
  "prefLabel": [
    {
      "@value": "2-ethylhexyl Sulfanylacetate",
      "@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-Ethylhexyl 2-mercaptoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylhexyl 2-sulfanylacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylhexyl mercaptoacetate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Ethylhexyl thioglycolate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2-Mercaptoacetic acid 2-ethylhexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, 2-mercapto-, 2-ethylhexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Acetic acid, mercapto-, 2-ethylhexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "EHTG",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Mercaptoacetic acid 2-ethylhexyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CAS:7659-86-1",
          "EF 3.1",
          "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    }
  ],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C10H20O2S"
      ],
      "attested_by": {
        "C10H20O2S": [
          "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:24309"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "OWHSTLLOZWTNTQ-UHFFFAOYSA-N"
      ],
      "attested_by": {
        "OWHSTLLOZWTNTQ-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:24309"
          ],
          "prov:wasDerivedFrom": "pubchem.props.InChIKey"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ]
    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "CCCCC(CC)COC(=O)CS"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-ethylhexyl Sulfanylacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ],
      "attested_by": {
        "CCCCC(CC)COC(=O)CS": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/inchi2d_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_string",
      "rdfs:label": "InChI",
      "@value": [
        "InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3"
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "opsin_iupac",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "2-ethylhexyl Sulfanylacetate"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ],
      "attested_by": {
        "InChI=1S/C10H20O2S/c1-3-5-6-9(4-2)7-12-10(11)8-13/h9,13H,3-8H2,1-2H3": [
          "opsin_iupac",
          "rdkit_post_consensus"
        ]
      }
    },
    "https://w3id.org/chemrof/IUPAC_name": {
      "@id": "https://w3id.org/chemrof/IUPAC_name",
      "rdfs:label": "IUPAC name",
      "@value": [
        "2-ethylhexyl Sulfanylacetate"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "opsin_iupac",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "2-ethylhexyl Sulfanylacetate"
        ]
      },
      "attested_by": {
        "2-ethylhexyl Sulfanylacetate": [
          "opsin_iupac"
        ]
      }
    },
    "https://w3id.org/chemrof/molecular_mass": {
      "@id": "https://w3id.org/chemrof/molecular_mass",
      "rdfs:label": "Molecular mass",
      "@value": [
        204.335
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ],
      "attested_by": {
        "204.335": [
          "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": [
        204.118401
      ],
      "provenance": [
        {
          "prov:wasGeneratedBy": "rdkit_pre_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CCCCC(CC)COC(=O)CS"
          ]
        }
      ],
      "attested_by": {
        "204.118401": [
          "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=J150.356A",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://chem.echa.europa.eu/100.028.752",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.consensus_cas_link",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "7659-86-1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    {
      "@id": "https://comptox.epa.gov/dashboard/DTXSID4027656",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://gsrs.ncats.nih.gov/ginas/app/beta/substances/X6P51ASB6H",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://hts.usitc.gov/search?query=2930.90.92.12",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://pubchem.ncbi.nlm.nih.gov/compound/24309",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_compound",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.by_cas[7659-86-1]"
      }
    },
    {
      "@id": "https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1869371",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    },
    {
      "@id": "https://www.wikidata.org/wiki/Q27887386",
      "provenance": {
        "prov:wasGeneratedBy": "enrich_references.pubchem_identifier_url",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "CID:24309;CAS:7659-86-1"
        ],
        "prov:wasDerivedFrom": "pubchem.identifiers[7659-86-1]"
      }
    }
  ],
  "created_from": {
    "resolver": "hybrid_name_cas_v1",
    "seed_uuid": "00779b63-2f13-4fdf-8498-a0518d82390a",
    "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": [
        "7659-86-1"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=7659-86-1"
        }
      ],
      "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": [
        "231-626-4"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=231-626-4"
      ],
      "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.