Consensus flow list

Identity

Type
Chemical salt
CAS
108624-00-6
EC
401-560-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Lithium Sodium Hydrogen 4-amino-6-(5-(5-chloro-2,6-difluoropyrimidin-4-ylamino)-2-sulfonatophenylazo)-5-hydroxy-3-(4-(2-(sulfonatooxy)ethylsulfonyl)phenylazo)naphthalene-2,7-disulfonate

Alternative labels

8

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string HAWQRCFQWLWTLX-UHFFFAOYSA-L, QXUWQYSHEPMJKM-UHFFFAOYSA-J
InChI2D string chemrof:inchi2d_string InChI=1S/C28H21ClF2N8O16S5.Li.Na/c29-21-26(30)34-28(31)35-27(21)33-14-3-6-17(57(43,44)45)16(11-14)37-39-24-19(59(49,50)51)10-12-9-18(58(46,47)48)23(22(32)20(12)25(24)40)38-36-13-1-4-15(5-2-13)56(41,42)8-7-55-60(52,53)54;;/h1-6,9-11,40H,7-8,32H2,(H,33,34,35)(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;/q;2*+1/p-2
IUPAC name chemrof:IUPAC_name Lithium Sodium Hydrogen 4-amino-6-(5-(5-chloro-2,6-difluoropyrimidin-4-ylamino)-2-sulfonatophenylazo)-5-hydroxy-3-(4-(2-(sulfonatooxy)ethylsulfonyl)phenylazo)naphthalene-2,7-disulfonate
Molecular formula chemrof:molecular_formula C28H17ClF2Li2N8Na2O16S5, C28H19ClF2LiN8NaO16S5
SMILES string chemrof:smiles_string Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)[O-])c(O)c12.[Li+].[Na+]

Known URLs

4

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=108624-00-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.100.347 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/135666640 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126607386 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
3cd90930-3370-4a00-9cdd-258d50f19ae8 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
51e4521b-b321-431b-ae1c-ea2de9866123 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
9c49a55a-46bb-4130-a256-ee7fa3bfd710 Environmental → Air → Indoor EF 3.1 kg 2
262339e3-2aa3-4402-a89d-6a80e0e51228 Environmental → Air → Long-term EF 3.1 kg 0
d27b8216-6dd4-4e7e-ba0b-d865965771af Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
23ad2b1c-4c8c-44c8-be80-47f1f51ebf4e Environmental → Air → Unknown EF 3.1 kg 2
2fbea5bf-6da0-46bd-97c7-68df506848a3 Environmental → Ground → Agricultural EF 3.1 kg 2
e43099cf-1ce8-46d7-a4fd-3e12103a8311 Environmental → Ground → Non-agricultural EF 3.1 kg 2
9f52f034-d11f-4507-9cc1-8e9f4375aa5f Environmental → Ground → Unknown EF 3.1 kg 2
22c9c5cf-d668-4d28-a111-1860e5deaaa0 Environmental → Water → Long-term EF 3.1 kg 0
260a508f-9468-44d0-ae8a-16393c8db724 Environmental → Water → Ocean EF 3.1 kg 2
dd308d3f-7f2b-483f-b82d-089697d87249 Environmental → Water → Surface water EF 3.1 kg 2
813ad62f-5e34-4e62-85ef-04c22bd92423 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON
{
  "flow_object_id": "fo-a7ff0099c3d5c815",
  "prefLabel": [
    {
      "@value": "Lithium Sodium Hydrogen 4-amino-6-(5-(5-chloro-2,6-difluoropyrimidin-4-ylamino)-2-sulfonatophenylazo)-5-hydroxy-3-(4-(2-(sulfonatooxy)ethylsulfonyl)phenylazo)naphthalene-2,7-disulfonate",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "2,7-Naphthalenedisulfonic acid, 4-amino-6-[2-[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]diazenyl]-5-hydroxy-3-[2-[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]diazenyl]-, lithium sodium salt (1:?:?)",
      "@language": "en",
      "@lang": "en",
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        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "2,7-Naphthalenedisulfonic acid, 4-amino-6-[[5-[(5-chloro-2,6-difluoro-4-pyrimidinyl)amino]-2-sulfophenyl]azo]-5-hydroxy-3-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, lithium sodium salt",
      "@language": "en",
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      }
    },
    {
      "@value": "C.I. Reactive Blue 225",
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    },
    {
      "@value": "Levafix Blue EBNA",
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    },
    "https://w3id.org/chemrof/smiles_string": {
      "@id": "https://w3id.org/chemrof/smiles_string",
      "rdfs:label": "SMILES",
      "@value": [
        "Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)O)cc2cc(S(=O)(=O)O)c(N=Nc3cc(Nc4nc(F)nc(F)c4Cl)ccc3S(=O)(=O)[O-])c(O)c12.[Li+].[Na+]"
      ],
      "provenance": [
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        {
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      ],
      "attested_by": {
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