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Isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2h,9h)-tetrone

fo-0bcebfeec266df02

Identity

Type
Neutral molecule
CAS
81-33-4
EC
201-344-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Isoquino[4',5',6':6,5,10]anthra[2,1,9-def]isoquinoline-1,3,8,10(2h,9h)-tetrone

Alternative labels

24

Properties

PropertyValue
Elemental charge chemrof:elemental_charge 0
InChI2D key string chemrof:inchi2d_key_string KJOLVZJFMDVPGB-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C24H10N2O4/c27-21-13-5-1-9-10-2-6-15-20-16(24(30)26-23(15)29)8-4-12(18(10)20)11-3-7-14(22(28)25-21)19(13)17(9)11/h1-8H,(H,25,27,28)(H,26,29,30)
IUPAC name chemrof:IUPAC_name 7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-diquinone, 7,18-diazaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
Molecular formula chemrof:molecular_formula C24H10N2O4
Molecular mass chemrof:molecular_mass 390.354
Monoisotopic mass chemrof:monoisotopic_mass 390.064057, 390.06406
SMILES string chemrof:smiles_string O=C1NC(=O)c2ccc3c4ccc5c6c(ccc(c7ccc1c2c73)c64)C(=O)NC5=O

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
beilstein beilstein:358462 enrich_references.chebi_xrefs
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=81-33-4 enrich_references.chebi_xrefs
ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:52753 enrich_references.chebi_id_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.001.223 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID9052555 enrich_references.pubchem_identifier_url
dtp.cancer.gov https://dtp.cancer.gov/dtpstandard/servlet/dwindex?searchtype=NSC&outputformat=html&searchlist=16842 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/63NLI8842L enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0247483 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J39.760A enrich_references.pubchem_identifier_url
metabolomicsworkbench.org https://www.metabolomicsworkbench.org/data/StructureData.php?RegNo=58374 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/66475 enrich_references.pubchem_compound
Wikidata https://www.wikidata.org/wiki/Q16948010 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
694d5e5b-5091-4b9f-a7e1-cae56717a506 Environmental → Air → Aircraft cruise height EF 3.1 kg 4
650f8b34-82f8-4f1d-aebe-8a401d367171 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9f2c9ed9-830f-4265-b90a-5b0d600b4cef Environmental → Air → Indoor EF 3.1 kg 4
6a31aabe-54e9-46b3-9121-dbe0b14afac5 Environmental → Air → Long-term EF 3.1 kg 0
d398c1b4-82a5-4f1a-9b1b-6d9c9123f0c5 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
cd80a78a-6f84-4999-8f35-1c458c93c19e Environmental → Air → Unknown EF 3.1 kg 4
e6fe33b9-ca48-4769-9c3b-d6e58a0f479b Environmental → Ground → Agricultural EF 3.1 kg 4
359a3ab9-9ff8-4bc3-9147-69d654dd91c1 Environmental → Ground → Non-agricultural EF 3.1 kg 4
47bac783-ac33-4398-beb0-29e160d57c24 Environmental → Ground → Unknown EF 3.1 kg 4
9ffc3e4e-e0eb-459b-89dc-b8f7d23624e6 Environmental → Water → Long-term EF 3.1 kg 0
553c9f48-f1e4-4653-ba61-abed0d557a53 Environmental → Water → Ocean EF 3.1 kg 4
0512c9bb-f87f-42e5-889a-3278b8f75631 Environmental → Water → Surface water EF 3.1 kg 4
f14b8d46-9d1d-4bd6-ba19-054dff2c19ba 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 
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      "@value": "PTCDI",
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