Consensus flow list

Identity

Type
ChemicalSalt
CAS
68971-49-3
EC
273-468-9
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Hexasodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(e)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate

Alternative labels

10

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string PCXJSXDFSBAVPV-UHFFFAOYSA-N, ZECOZQHKQDLCBT-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string InChI=1S/C40H44N12O22S6.6Na/c53-15-11-51(12-16-54)39-47-35(45-37(49-39)43-29-21-27(75(57,58)59)7-9-31(29)77(63,64)65)41-25-5-3-23(33(19-25)79(69,70)71)1-2-24-4-6-26(20-34(24)80(72,73)74)42-36-46-38(50-40(48-36)52(13-17-55)14-18-56)44-30-22-28(76(60,61)62)8-10-32(30)78(66,67)68;;;;;;/h1-10,19-22,53-56H,11-18H2,(H,57,58,59)(H,60,61,62)(H,63,64,65)(H,66,67,68)(H,69,70,71)(H,72,73,74)(H2,41,43,45,47,49)(H2,42,44,46,48,50);;;;;;/q;6*+1/p-6
IUPAC name chemrof:IUPAC_name 1,4-Benzenedisulfonic acid, 2,2′-[1,2-ethenediylbis[(3-sulfo-4,1-phenylene)imino[6-[bis(2-hydroxyethyl)amino]-1,3,5-triazine-4,2-diyl]imino]]bis-, hexasodium salt
Molecular formula chemrof:molecular_formula C40H38N12Na6O22S6, C40H44N12Na6O22S6
SMILES string chemrof:smiles_string O=S(=O)([O-])c1ccc(S(=O)(=O)[O-])c(Nc2nc(Nc3ccc(C=Cc4ccc(Nc5nc(Nc6cc(S(=O)(=O)[O-])ccc6S(=O)(=O)[O-])nc(N(CCO)CCO)n5)cc4S(=O)(=O)[O-])c(S(=O)(=O)[O-])c3)nc(N(CCO)CCO)n2)c1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

Known URLs

2

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=68971-49-3 enrich_references.consensus_cas_link
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/131857656 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
35957906-727e-46c3-8a67-fa449ed9946a Environmental → Air → Aircraft cruise height EF 3.1 kg 4
71125290-f006-48c8-8ff4-ebea99a87b50 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
bb1f1d34-871b-454c-89a8-102ebaf2ed0e Environmental → Air → Indoor EF 3.1 kg 4
290f0d30-e13e-4b91-94ad-4a1355e8fcab Environmental → Air → Long-term EF 3.1 kg 0
c9b804d8-777d-4abe-9b20-64289a5f452a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
af9724f2-0098-48a2-9cd0-f7049632cc5d Environmental → Air → Unknown EF 3.1 kg 4
0c9190fb-2f37-49eb-8188-e6c66b364dbc Environmental → Ground → Agricultural EF 3.1 kg 4
011ee820-cf7e-4dbd-a5e3-fb0ecee3bb42 Environmental → Ground → Non-agricultural EF 3.1 kg 4
d831f870-02b1-4f03-98aa-c17f2ea2cd61 Environmental → Ground → Unknown EF 3.1 kg 4
9ded1c89-3a58-4fff-a923-85602b5d9216 Environmental → Water → Long-term EF 3.1 kg 0
5d9c6d68-477d-45a9-9b99-b9221217c1d9 Environmental → Water → Ocean EF 3.1 kg 4
b1951197-daa6-4025-9223-1f516f5807fc Environmental → Water → Surface water EF 3.1 kg 4
72591240-671c-450c-a51c-8848d93b63b8 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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  "prefLabel": [
    {
      "@value": "Hexasodium 2-[[4-[bis(2-hydroxyethyl)amino]-6-[4-[(e)-2-[4-[[4-[bis(2-hydroxyethyl)amino]-6-(2,5-disulfonatoanilino)-1,3,5-triazin-2-yl]amino]-2-sulfonatophenyl]ethenyl]-3-sulfonatoanilino]-1,3,5-triazin-2-yl]amino]benzene-1,4-disulfonate",
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  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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