Brightway Flows 1.0
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Calcium Bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]

fo-46b4f063634c7add

Identity

Type
Chemical salt
CAS
71832-85-4
EC
276-057-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for Calcium Bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]

Alternative labels

9

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string VAIFZRVTOUVLAW-UHFFFAOYSA-L
InChI2D string chemrof:inchi2d_string InChI=1S/2C16H13ClN4O7S.Ca/c2*1-9(22)15(16(23)18-12-5-3-2-4-11(12)17)20-19-13-7-6-10(29(26,27)28)8-14(13)21(24)25;/h2*2-8,15H,1H3,(H,18,23)(H,26,27,28);/q;;+2/p-2
IUPAC name chemrof:IUPAC_name Calcium Bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]
Molecular formula chemrof:molecular_formula C32H24CaCl2N8O14S2
Molecular mass chemrof:molecular_mass 480.899, 919.704
Monoisotopic mass chemrof:monoisotopic_mass 479.981938, 917.985636
SMILES string chemrof:smiles_string CC(=O)C(N=Nc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl.CC(=O)C(N=Nc1ccc(S(=O)(=O)[O-])cc1[N+](=O)[O-])C(=O)Nc1ccccc1Cl.[Ca+2]

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=71832-85-4 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/156595483 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
e3650f75-1610-4704-9857-9370b8130cdf Environmental → Air → Aircraft cruise height EF 3.1 kg 4
187584f7-b254-48c6-9675-dccddf237c9e Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 4
9022e327-fe37-4cae-b3f5-a8fbf39236b3 Environmental → Air → Indoor EF 3.1 kg 4
b6950792-7f65-462e-a8ab-7fd913feb608 Environmental → Air → Long-term EF 3.1 kg 0
9aeaa47a-b43e-437a-aceb-0026f28431a9 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 4
d7de7b90-7c07-48f3-9431-f0224cf858d3 Environmental → Air → Unknown EF 3.1 kg 4
0e4a2cf1-9343-4765-873d-83219b5ad41a Environmental → Ground → Agricultural EF 3.1 kg 4
1a5c5708-85fa-470a-ac4d-867079bc2925 Environmental → Ground → Non-agricultural EF 3.1 kg 4
13deacea-270b-4503-9b16-c5ad420286d6 Environmental → Ground → Unknown EF 3.1 kg 4
87cc298f-2214-4f03-af76-ce04fc258662 Environmental → Water → Long-term EF 3.1 kg 0
1cb5fe00-bb9d-4811-81fc-81e028590023 Environmental → Water → Ocean EF 3.1 kg 4
a4584998-2a3c-43f4-887b-8a8394177547 Environmental → Water → Surface water EF 3.1 kg 4
f6c32daf-2223-45dc-b0fe-b24077371ee2 Environmental → Water → Unknown EF 3.1 kg 4

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
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      "@value": "Calcium Bis[4-({1-[(2-chlorophenyl)carbamoyl]-2-oxopropyl}diazenyl)-3-nitrobenzenesulfonate]",
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      }
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  ],
  "altLabel": [
    {
      "@value": "Benzenesulfonic acid, 4-[2-[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]diazenyl]-3-nitro-, calcium salt (2:1)",
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    {
      "@value": "Benzenesulfonic acid, 4-[[1-[[(2-chlorophenyl)amino]carbonyl]-2-oxopropyl]azo]-3-nitro-, calcium salt (2:1)",
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}

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