Consensus flow list

Identity

Type
Neutral molecule
CAS
1506-02-1
EC
216-133-4
Origin
EF 3.1 hybrid_name_cas_v1
Changes
53 across every transformer

Structure

Structure diagram for 6-acetyl-1,1,2,4,4,7-hexamethyltetraline

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DNRJTBAOUJJKDY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3
IUPAC name chemrof:IUPAC_name 6-acetyl-1,1,2,4,4,7-hexamethyltetraline
Molecular formula chemrof:molecular_formula C18H26O
Molecular mass chemrof:molecular_mass 258.405
Monoisotopic mass chemrof:monoisotopic_mass 258.198365
SMILES string chemrof:smiles_string CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C

Known URLs

14

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=1506-02-1 enrich_references.consensus_cas_link
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:88666 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.014.667 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.040.203 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID7041544 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=19550 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3184267 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/360Q8Z01IP enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0061860 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J16.863G enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=130626 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/89440 enrich_references.pubchem_compound
rxnav.nlm.nih.gov https://rxnav.nlm.nih.gov/id/rxnorm/2289007 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q2409972 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
ceb64799-8758-40ab-b58a-4833812ee400 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
41b8d160-d919-498e-92cd-5ba08e0956dc Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
929a5059-5bc3-4254-9e40-ff322edef295 Environmental → Air → Indoor EF 3.1 kg 4
54ea86db-f419-49c5-b70f-cbbba182a21c Environmental → Air → Long-term EF 3.1 kg 0
48c0cbfa-4ba6-4449-a355-dfd17f1f5b20 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
9c9ecb59-39d8-4bcd-8bdc-add94ab1043c Environmental → Air → Unknown EF 3.1 kg 4
d4cbda50-32ae-4056-88a8-931481db0e0c Environmental → Ground → Agricultural EF 3.1 kg 4
c1752437-ada7-4681-ad6f-f62bb109eacf Environmental → Ground → Non-agricultural EF 3.1 kg 4
06d665ac-3816-44e5-b151-df74497e323e Environmental → Ground → Unknown EF 3.1 kg 4
224f231a-ee21-42d1-a8f1-15353d87b0a2 Environmental → Water → Long-term EF 3.1 kg 0
a2077bcd-225b-4c8e-be43-4e31643f70ec Environmental → Water → Ocean EF 3.1 kg 4
4286db72-cdc0-4fcf-a2af-45da77ac0d66 Environmental → Water → Surface water EF 3.1 kg 4
1bc989ad-319f-4291-8085-5d8db72f7b3c Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (53 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-298e732a1ab9a911",
  "prefLabel": [
    {
      "@value": "6-acetyl-1,1,2,4,4,7-hexamethyltetraline",
      "@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": [],
  "properties": {
    "https://w3id.org/chemrof/molecular_formula": {
      "@id": "https://w3id.org/chemrof/molecular_formula",
      "@value": [
        "C18H26O"
      ],
      "attested_by": {
        "C18H26O": [
          "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:89440"
          ],
          "prov:wasDerivedFrom": "pubchem.props.Molecular Formula"
        },
        {
          "prov:wasGeneratedBy": "rdkit_post_consensus",
          "prov:wasAttributedTo": "consensus-flow-list",
          "prov:hadPrimarySource": [
            "CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C"
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        }
      ]
    },
    "https://w3id.org/chemrof/inchi2d_key_string": {
      "@id": "https://w3id.org/chemrof/inchi2d_key_string",
      "@value": [
        "DNRJTBAOUJJKDY-UHFFFAOYSA-N"
      ],
      "attested_by": {
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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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        "CC(=O)c1cc2c(cc1C)C(C)(C)C(C)CC2(C)C"
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        },
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    },
    "https://w3id.org/chemrof/inchi2d_string": {
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      "rdfs:label": "InChI",
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        },
        {
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      ],
      "attested_by": {
        "InChI=1S/C18H26O/c1-11-8-16-15(9-14(11)13(3)19)17(4,5)10-12(2)18(16,6)7/h8-9,12H,10H2,1-7H3": [
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    },
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      },
      "attested_by": {
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    },
    "https://w3id.org/chemrof/molecular_mass": {
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      "rdfs:label": "Molecular mass",
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      "provenance": [
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        },
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      ],
      "attested_by": {
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        ]
      },
      "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",
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      ],
      "provenance": [
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        },
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      ],
      "attested_by": {
        "258.198365": [
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          "rdkit_pre_consensus"
        ]
      },
      "http://qudt.org/schema/qudt/hasUnit": "https://vocab.brightway.one/units/unit/GM-PER-MOL"
    }
  },
  "references": [
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  "created_from": {
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    "seed_uuid": "06d665ac-3816-44e5-b151-df74497e323e",
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    "semantic_typing": {
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  },
  "classifications": {
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      "rdfs:seeAlso": [
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      "http://www.w3.org/2004/02/skos/core#exactMatch": [
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  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
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}

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