Consensus flow list

Identity

Type
Neutral molecule
CAS
31127-80-7
EC
445-830-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for 5-acetylamino-n,n'-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

Alternative labels

7

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string BHCBLTRDEYPMFZ-UHFFFAOYSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
IUPAC name chemrof:IUPAC_name 1,3-Benzenedicarboxamide, 5-(acetylamino)-N,N′-bis(2,3-dihydroxypropyl)-2,4,6-triiodo-
Molecular formula chemrof:molecular_formula C16H20I3N3O7
Molecular mass chemrof:molecular_mass 747.062
Monoisotopic mass chemrof:monoisotopic_mass 746.843544
SMILES string chemrof:smiles_string CC(=O)Nc1c(I)c(C(=O)NCC(O)CO)c(I)c(C(=O)NCC(O)CO)c1I

Known URLs

9

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=31127-80-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.060.129 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.122.513 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20953226 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/BK2UH2P436 enrich_references.pubchem_identifier_url
HMDB https://hmdb.ca/metabolites/HMDB0246133 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.326.394G enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11115326 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27274719 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
35682a64-b3d8-4fce-ab7f-5d6c0f3d66c4 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
4c0e7990-b46a-4a5d-84cb-4e6d62223a41 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
faa96fcb-bc8e-4555-8007-6bcd8257c637 Environmental → Air → Indoor EF 3.1 kg 2
418ab7f3-944a-4123-b513-afa688fa1103 Environmental → Air → Long-term EF 3.1 kg 0
59472f49-72fe-4223-b99f-3119ebbafb86 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
9c2bb01f-7fa0-43c5-9de7-0bd8c5f08fd5 Environmental → Air → Unknown EF 3.1 kg 2
229da4a5-e435-4e3a-b88e-3fcd2c827ac0 Environmental → Ground → Agricultural EF 3.1 kg 2
6812ce05-8988-4939-9aaf-3ae05461e34b Environmental → Ground → Non-agricultural EF 3.1 kg 2
fcddd019-80df-49cb-97cd-298f0d8ddb0f Environmental → Ground → Unknown EF 3.1 kg 2
eb841bb1-6a39-45a8-96c7-410f7731b943 Environmental → Water → Long-term EF 3.1 kg 0
bfaacadb-754e-4dfe-85e4-30607c923c74 Environmental → Water → Ocean EF 3.1 kg 2
34042aeb-5b12-46fc-a375-a3a0f16e64b3 Environmental → Water → Surface water EF 3.1 kg 2
b448eaa1-0d9a-4b6f-bbe6-5e1a83c36bb1 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
{
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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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