4,4'-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]bis[5-hydroxy-6-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic] Acid, Sodium Salt

2,7-Naphthalenedisulfonic acid, 4,4′-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]bis[5-hydroxy-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, sodium salt

Property	Value
InChI2D key string chemrof:inchi2d_key_string	LPICDELXXFHFOX-UHFFFAOYSA-H
InChI2D string chemrof:inchi2d_string	InChI=1S/C39H32ClN9O26S8.6Na/c40-37-43-38(41-27-17-25(78(56,57)58)13-19-15-29(80(62,63)64)33(35(50)31(19)27)48-46-21-1-5-23(6-2-21)76(52,53)11-9-74-82(68,69)70)45-39(44-37)42-28-18-26(79(59,60)61)14-20-16-30(81(65,66)67)34(36(51)32(20)28)49-47-22-3-7-24(8-4-22)77(54,55)12-10-75-83(71,72)73;;;;;;/h1-8,13-18,50-51H,9-12H2,(H,56,57,58)(H,59,60,61)(H,62,63,64)(H,65,66,67)(H,68,69,70)(H,71,72,73)(H2,41,42,43,44,45);;;;;;/q;6*+1/p-6
IUPAC name chemrof:IUPAC_name	2,7-Naphthalenedisulfonic acid, 4,4′-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]bis[5-hydroxy-6-[[4-[[2-(sulfooxy)ethyl]sulfonyl]phenyl]azo]-, sodium salt
Molecular formula chemrof:molecular_formula	C39H26ClN9Na6O26S8
Molecular mass chemrof:molecular_mass	1466.603
Monoisotopic mass chemrof:monoisotopic_mass	1464.782933
SMILES string chemrof:smiles_string	O=S(=O)([O-])OCCS(=O)(=O)c1ccc(N=Nc2c(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(Nc4nc(Cl)nc(Nc5cc(S(=O)(=O)[O-])cc6cc(S(=O)(=O)[O-])c(N=Nc7ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc7)c(O)c56)n4)c3c2O)cc1.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]

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=94158-79-9	enrich_references.consensus_cas_link
chem.echa.europa.eu	https://chem.echa.europa.eu/100.093.733	enrich_references.pubchem_identifier_url
chem.echa.europa.eu	https://chem.echa.europa.eu/100.118.897	enrich_references.pubchem_identifier_url
comptox.epa.gov	https://comptox.epa.gov/dashboard/DTXSID10890333	enrich_references.pubchem_identifier_url
PubChem	https://pubchem.ncbi.nlm.nih.gov/compound/136171112	enrich_references.pubchem_compound
Wikidata	https://www.wikidata.org/wiki/Q82870182	enrich_references.pubchem_identifier_url

Flow	Context	Source	Unit	CFs
b45e7f00-3eb1-43be-8ed4-2b683ffc956c	Environmental → Air → Aircraft cruise height	EF 3.1	kg	4
b7ff2854-72cd-49a3-a57c-19b046085313	Environmental → Air → Ground level → Urban (>1000 people/square mile)	EF 3.1	kg	4
9929cd87-2f1a-4dcc-b99a-173a6a4f9d6c	Environmental → Air → Indoor	EF 3.1	kg	4
6f602802-cd06-4cb3-a1b1-e445dac3b39c	Environmental → Air → Long-term	EF 3.1	kg	0
46229f3c-d82c-4c97-b03b-a750d2b946e4	Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile)	EF 3.1	kg	4
3b28ebda-1800-4ca0-88ed-9eb215b3a847	Environmental → Air → Unknown	EF 3.1	kg	4
217088eb-edb1-46b1-81a1-e0a305870cd6	Environmental → Ground → Agricultural	EF 3.1	kg	4
35a82896-267a-4b4f-8968-94e5653dbdd2	Environmental → Ground → Non-agricultural	EF 3.1	kg	4
d08ef3f2-b0f4-44b4-9c59-b926360c96eb	Environmental → Ground → Unknown	EF 3.1	kg	4
59cf4411-2c56-43f6-bad9-005b1ad4e9f9	Environmental → Water → Long-term	EF 3.1	kg	0
d351d6b0-bbf0-4fed-9e31-2f4c0d8b245f	Environmental → Water → Ocean	EF 3.1	kg	4
3223fb49-d7c2-4662-8348-5d86f72d9f72	Environmental → Water → Surface water	EF 3.1	kg	4
44c822de-f0b1-42f4-ba85-ecda610bbf25	Environmental → Water → Unknown	EF 3.1	kg	4

Everything that changed this substance (54 changes)

Open the changes page

Flow object JSON

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      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "94158-79-9"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=94158-79-9"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=94158-79-9"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "303-152-9"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=303-152-9"
      ],
      "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/ChemicalSalt"
  ]
}

You do not need to run a build or clone anything. Name the record and say what your evidence is; the measurement is done for you. How contributing works

4,4'-[(6-chloro-1,3,5-triazine-2,4-diyl)diimino]bis[5-hydroxy-6-[[4-[[2-(sulphooxy)ethyl]sulphonyl]phenyl]azo]naphthalene-2,7-disulphonic] Acid, Sodium Salt

Identity

Structure

Alternative labels

Properties

Known URLs

Elementary flows

History

Full record

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