Consensus flow list

Identity

Type
Neutral molecule
CAS
85-40-5
EC
201-602-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string CIFFBTOJCKSRJY-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C8H9NO2/c10-7-5-3-1-2-4-6(5)8(11)9-7/h1-2,5-6H,3-4H2,(H,9,10,11)
IUPAC name chemrof:IUPAC_name 3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione
Molecular formula chemrof:molecular_formula C8H9NO2
Molecular mass chemrof:molecular_mass 151.165
Monoisotopic mass chemrof:monoisotopic_mass 151.063329
SMILES string chemrof:smiles_string O=C1NC(=O)C2CC=CCC12

Known URLs

10

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=85-40-5 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.457 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID8026513 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=59011 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL3187796 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0033903 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J36.757E enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=46269 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/6808 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q21045269 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
e4ff025d-4317-4e4e-b1eb-d6a4424b320a Environmental → Air → Aircraft cruise height EF 3.1 kg 2
92f736d3-ca86-4c7f-82bd-e95e4d71887f Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1b2f97b8-ce37-4c03-8d42-723bab4bd5a2 Environmental → Air → Indoor EF 3.1 kg 2
a7a5be7e-3ee1-46ef-9dce-2a036d22fced Environmental → Air → Long-term EF 3.1 kg 0
230bb3b4-fe5f-4491-8a88-22a7ef327d6e Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
f09fcd6e-921f-4598-ae0d-685bb1076b3b Environmental → Air → Unknown EF 3.1 kg 2
84e077eb-1df4-4ffc-8ca7-64a8ed92df52 Environmental → Ground → Agricultural EF 3.1 kg 2
8641cdf1-afcb-4802-be80-033bfa67bab5 Environmental → Ground → Non-agricultural EF 3.1 kg 2
425c0022-f3f1-46ab-81fe-719b105a8e2b Environmental → Ground → Unknown EF 3.1 kg 2
2ce51758-ebc0-4a01-abce-8c5342fe76fb Environmental → Water → Long-term EF 3.1 kg 0
1bacf65d-bf4b-4585-a072-e637c6094353 Environmental → Water → Ocean EF 3.1 kg 2
66da36f2-9235-4f04-ba49-46192df9a788 Environmental → Water → Surface water EF 3.1 kg 2
f7153e34-c957-4e64-821f-5bdbb991591e 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-931794a90f49e053",
  "prefLabel": [
    {
      "@value": "3a,4,7,7a-tetrahydro-1h-isoindole-1,3(2h)-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,2,3,6-Tetrahydrophthalimide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=85-40-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1H-Isoindole-1,3(2H)-dione, 3a,4,7,7a-tetrahydro-",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,3,3a,4,7,7a-Hexahydro-1H-isoindole-1,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3-Hydroxy-3a,4,7,7a-tetrahydro-1H-isoindol-1-one",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "consensus_match",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "3a,4,7,7a-Tetrahydroisoindole-1,3-dione",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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          "https://commonchemistry.cas.org/detail?cas_rn=85-40-5"
        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "4-Cyclohexene-1,2-dicarboximide",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrahydrophthalic acid imide",
      "@language": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Tetrahydrophthalimide",
      "@language": "en",
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      "provenance": {
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    },
    {
      "@value": "THPI",
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    },
    {
      "@value": "Δ4-Tetrahydrophthalimide",
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}

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