Brightway Flows 1.0
GitHub

Identity

Type
Neutral molecule
CAS
35636-63-6
EC
252-650-1
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Dimethyl 2-({2-oxo-1-[(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)carbamoyl]propyl}diazenyl)terephthalate

Alternative labels

6

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string KEZJTZQNDCLRDB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H19N5O7/c1-10(27)17(18(28)22-12-5-7-14-16(9-12)24-21(31)23-14)26-25-15-8-11(19(29)32-2)4-6-13(15)20(30)33-3/h4-9,17H,1-3H3,(H,22,28)(H2,23,24,31)
IUPAC name chemrof:IUPAC_name Dimethyl 2-({2-oxo-1-[(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)carbamoyl]propyl}diazenyl)terephthalate
Molecular formula chemrof:molecular_formula C21H19N5O7
Molecular mass chemrof:molecular_mass 453.411
Monoisotopic mass chemrof:monoisotopic_mass 453.128448
SMILES string chemrof:smiles_string COC(=O)c1ccc(C(=O)OC)c(N=NC(C(C)=O)C(=O)Nc2ccc3[nH]c(=O)[nH]c3c2)c1

Known URLs

6

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=35636-63-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.047.849 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10865783 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J42.289D enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/118250 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q72499789 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
4db328a6-611d-4a79-b9ed-fb6b6056be53 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
1463b66d-1cf6-4b4a-8fbe-88e082daf5a5 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
01ed1218-5eaa-4a7b-8997-70da837d3145 Environmental → Air → Indoor EF 3.1 kg 4
2e9df51f-07e0-4b7c-a540-d1207544f4b9 Environmental → Air → Long-term EF 3.1 kg 0
8ff29b36-5007-4482-adc7-391a7bdd6910 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
924a0fea-ebad-40a6-95a2-bf0882c4c3ad Environmental → Air → Unknown EF 3.1 kg 4
765963aa-a3cf-4741-aa56-57d7751c32b5 Environmental → Ground → Agricultural EF 3.1 kg 4
96701e1c-9467-4f2b-99bc-71d3e764d8b2 Environmental → Ground → Non-agricultural EF 3.1 kg 4
4786ad75-5e98-41d6-bd59-9f7f02085e8a Environmental → Ground → Unknown EF 3.1 kg 4
d74f2641-3602-4fc6-8822-3df07b2b34b7 Environmental → Water → Long-term EF 3.1 kg 0
93c7bbde-b0c0-4d59-a75d-087b77ec2c5d Environmental → Water → Ocean EF 3.1 kg 4
9373f516-cf60-4c79-b587-44215c524aee Environmental → Water → Surface water EF 3.1 kg 4
faea42bd-a618-458c-be4f-6a6654d04abc Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-f2f852118e7d5883",
  "prefLabel": [
    {
      "@value": "Dimethyl 2-({2-oxo-1-[(2-oxo-2,3-dihydro-1h-benzimidazol-5-yl)carbamoyl]propyl}diazenyl)terephthalate",
      "@language": "en",
      "@lang": "en",
      "provenance": {
        "prov:wasGeneratedBy": "bootstrap_labels",
        "prov:wasAttributedTo": "brightway-flows",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "1,4-Benzenedicarboxylic acid, 2-[2-[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]diazenyl]-, 1,4-dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "1,4-Benzenedicarboxylic acid, 2-[[1-[[(2,3-dihydro-2-oxo-1H-benzimidazol-5-yl)amino]carbonyl]-2-oxopropyl]azo]-, dimethyl ester",
      "@language": "en",
      "@lang": "en",
      "provenance": {
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "C.I. Pigment Yellow 175",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Hostaperm Yellow H 6G",
      "@language": "en",
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    },
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      "@value": "Permanent Yellow GRX 83",
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}

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