Consensus flow list

Nitrothal-isopropyl

fo-548e32aa16ead529

Identity

Type
Neutral molecule
CAS
10552-74-6
EC
234-139-5
Origin
EF 3.1 hybrid_name_cas_v1
Changes
57 across every transformer

Structure

Structure diagram for Nitrothal-isopropyl

Alternative labels

5

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string VJAWBEFMCIINFU-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C14H17NO6/c1-8(2)20-13(16)10-5-11(14(17)21-9(3)4)7-12(6-10)15(18)19/h5-9H,1-4H3
IUPAC name chemrof:IUPAC_name Diisopropyl 5-nitroisophthalate
Molecular formula chemrof:molecular_formula C14H17NO6
Molecular mass chemrof:molecular_mass 295.291
Monoisotopic mass chemrof:monoisotopic_mass 295.105587, 295.10559
SMILES string chemrof:smiles_string CC(C)OC(=O)c1cc(C(=O)OC(C)C)cc([N+](=O)[O-])c1

Known URLs

12

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=10552-74-6 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:82026 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.031.023 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID5037579 enrich_references.pubchem_identifier_url
ebi.ac.uk https://www.ebi.ac.uk/chembl/explore/compound/CHEMBL1892508 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/U6ZG3TTM2S enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J10.453A enrich_references.pubchem_identifier_url
KEGG https://www.genome.jp/entry/C18873 enrich_references.chebi_xrefs
kegg.jp https://www.kegg.jp/entry/C18873 enrich_references.pubchem_identifier_url
ppdb ppdb:1064 enrich_references.chebi_xrefs
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/43704 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27155696 enrich_references.pubchem_identifier_url

Elementary flows

14
Flow Context Source Unit CFs
40e69d34-ea25-4925-ab4e-e0e5b74484da Environmental → Air → Aircraft cruise height EF 3.1 kg 2
9633ddf6-8916-4cab-b8fb-c5ef6f13ef46 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
7d6e14a8-354c-440f-9803-8e2a07f7ead3 Environmental → Air → Indoor EF 3.1 kg 2
e9f4ca8c-2f77-4907-9c14-f0f881ee244f Environmental → Air → Long-term EF 3.1 kg 0
856c7fb5-2ee8-43cb-b25e-42ef5bbbfb9f Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
5b77e90f-03c5-415f-be80-ea85a0302dd6 Environmental → Air → Unknown EF 3.1 kg 2
3ff595c2-a143-43f7-a013-b33162be537e Environmental → Ground → Agricultural EF 3.1 kg 2
9a821572-491f-4ee3-a992-aaac92c0d580 Environmental → Ground → Non-agricultural EF 3.1 kg 2
245da9294a4464ce9231bd7bbc2f09865af8f7bc Environmental → Ground → Silvicultural ecoinvent algorithm addition kg 0
eb09897b-a047-4d98-b35e-ba4c7e0cc441 Environmental → Ground → Unknown EF 3.1 kg 2
70361a80-0f43-4ac9-b8de-761f0de52717 Environmental → Water → Long-term EF 3.1 kg 0
54943546-7520-46a8-b10f-b8e0bf95692d Environmental → Water → Ocean EF 3.1 kg 2
c0365b6a-9bd4-4bca-95f5-710e01e33b11 Environmental → Water → Surface water EF 3.1 kg 2
c760b279-5af1-480a-8aed-6097107f3ab5 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (57 changes)

Open the changes page

Full record

Flow object JSON 
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        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "234-139-5"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=234-139-5"
      ],
      "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"
  ]
}

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