Consensus flow list

Identity

Type
Chemical salt
CAS
12286-65-6
EC
235-557-0
Origin
EF 3.1 hybrid_name_cas_v1
Changes
54 across every transformer

Structure

Structure diagram for Calcium Bis(3-nitro-4-{[2-oxo-1-(phenylcarbamoyl)propyl]diazenyl}benzenesulfonate)

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string NUDAAUOTGJRJQC-UHFFFAOYSA-J, PAPAOCJMDAFEQR-UHFFFAOYSA-N, VWDVUHHOWAILLC-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C16H14N4O7S.Ca/c2*1-10(21)15(16(22)17-11-5-3-2-4-6-11)19-18-13-8-7-12(28(25,26)27)9-14(13)20(23)24;/h2*2-9,15H,1H3,(H,17,22)(H,25,26,27);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Calcium Bis(3-nitro-4-{[2-oxo-1-(phenylcarbamoyl)propyl]diazenyl}benzenesulfonate)
Molecular formula chemrof:molecular_formula C32H26CaN8O14S2, C32H28CaN8O14S2, C64H52CaN16O28S4-2
SMILES string chemrof:smiles_string CC(=O)C(N=Nc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1.CC(=O)C(N=Nc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1.[Ca+2]

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=12286-65-6 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.032.312 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID70890677 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J35.654I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/129893715 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/138395922 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/44145290 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q126611936 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q82870377 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
343341fa-d331-4bb9-aeed-bc7464aea7ea Environmental → Air → Aircraft cruise height EF 3.1 kg 4
f52943e7-598e-4792-933e-04d2213f0ff7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
f6619bbc-dfa5-482e-9fcc-849d62f59a45 Environmental → Air → Indoor EF 3.1 kg 4
ff3f2913-72d0-443a-925f-a1d76aeefdfa Environmental → Air → Long-term EF 3.1 kg 0
57f26732-5bd7-4592-9c80-86970c5b6a3a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
e5f3aa71-88d7-488e-857d-9929d1185456 Environmental → Air → Unknown EF 3.1 kg 4
2d20c3d0-7cb3-4b7a-a9d4-21d3e84b87b1 Environmental → Ground → Agricultural EF 3.1 kg 4
cda784fe-52b9-4eb3-8484-46b8f2b17d1b Environmental → Ground → Non-agricultural EF 3.1 kg 4
506ba460-1300-4d93-8e6f-5c9709e13ee5 Environmental → Ground → Unknown EF 3.1 kg 4
f91fcec5-9f58-4cf1-a8ec-3697dc601af5 Environmental → Water → Long-term EF 3.1 kg 0
6f067b82-b685-4afe-b43d-f1c3fc746301 Environmental → Water → Ocean EF 3.1 kg 4
2cbd5376-2668-4e2e-b729-ac14204ed30c Environmental → Water → Surface water EF 3.1 kg 4
6f4a9c2f-44de-473a-9aa8-9206f3927703 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (54 changes)

Open the changes page

Full record

Flow object JSON
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  ],
  "altLabel": [
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      "@value": "Benzenesulfonic acid, 3-nitro-4-[2-[2-oxo-1-[(phenylamino)carbonyl]propyl]diazenyl]-, calcium salt (2:1)",
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      "@value": "Benzenesulfonic acid, 3-nitro-4-[[2-oxo-1-[(phenylamino)carbonyl]propyl]azo]-, calcium salt (2:1)",
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    "https://w3id.org/chemrof/ChemicalSalt"
  ]
}

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