Consensus flow list

Identity

Type
Chemical salt
CAS
72496-88-9
EC
276-701-2
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for Monosodium Bis[2-((e)-((z)-3-oxido-1-oxo-1-(phenylamino)but-2-en-2-yl)diazenyl)-4-sulfamoylphenolate (2-)] Cobaltate (1-)

This substance carries 5 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string DTUOWCXMAWQGHF-AVGUXHFISA-J, MLATWULHRUACSW-DQAATHOISA-J, MLATWULHRUACSW-QXFYPXFPSA-J
InChI2D string chemrof:inchi2d_string InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);;/q;;+3;+1/p-4/b2*16-15-,20-19?;;, InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);;/q;;+3;+1/p-4, InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);;/q;;+3;+1/p-4/b15-10+,20-19?;15-10-,20-19?;;, InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);;/q;;+3;+1/p-4/b2*15-10-,20-19?;;
Isomeric SMILES string chemrof:isomeric_smiles_string C/C(=C(/C(=O)NC1=CC=CC=C1)\N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-])/[O-].C/C(=C(\C(=O)NC1=CC=CC=C1)/N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-])/[O-].[Na+].[Co+3], C/C(=C(/N=NC1=C(C=CC(=C1)S(=O)(=O)N)[O-])\C(=O)NC2=CC=CC=C2)/[O-].C/C(=C(/N=NC1=C(C=CC(=C1)S(=O)(=O)N)[O-])\C(=O)NC2=CC=CC=C2)/[O-].[Na+].[Co+3], CC(=O)/C(=C(/[O-])\NC1=CC=CC=C1)/N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-].CC(=O)/C(=C(/[O-])\NC1=CC=CC=C1)/N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-].[Na+].[Co+3]
IUPAC name chemrof:IUPAC_name cobaltic;sodium;2-[(Z)-2-oxido-1-(phenylcarbamoyl)prop-1-enyl]azo-4-sulfamoyl-phenolate;2-[(E)-2-oxido-1-(phenylcarbamoyl)prop-1-enyl]azo-4-sulfamoyl-phenolate, cobaltic;sodium;bis(2-[(1Z)-1-[anilino(oxido)methylene]-2-oxo-propyl]azo-4-sulfamoyl-phenolate), cobaltic;sodium;bis(2-[(Z)-1-acetyl-2-anilino-2-oxido-vinyl]azo-4-sulfamoyl-phenolate), cobaltic;sodium;bis(2-[(Z)-2-oxido-1-(phenylcarbamoyl)prop-1-enyl]azo-4-sulfamoyl-phenolate), cobaltic;sodium;bis(2-[2-oxido-1-(phenylcarbamoyl)prop-1-enyl]azo-4-sulfamoyl-phenolate), sodium;2-[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]azo-4-sulfamoylphenolate;2-[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]azo-4-sulfamoylphenolate;cobalt(3+), sodium;2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;2-[[(E)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate;cobalt(3+), sodium;bis(2-(1-anilino-3-oxido-1-oxobut-2-en-2-yl)azo-4-sulfamoylphenolate);cobalt(3+), sodium;bis(2-[(1-anilino-3-oxido-1-oxobut-2-en-2-yl)diazenyl]-4-sulfamoylphenolate);cobalt(3+), sodium;bis(2-[(Z)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]azo-4-sulfamoylphenolate);cobalt(3+), sodium;bis(2-[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]azo-4-sulfamoylphenolate);cobalt(3+), sodium;bis(2-[[(Z)-1-anilino-1-oxido-3-oxobut-1-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(3+), sodium;bis(2-[[(Z)-1-anilino-3-oxido-1-oxobut-2-en-2-yl]diazenyl]-4-sulfamoylphenolate);cobalt(3+), sodium;cobalt(3+);2-[[(Z)-3-oxidanidyl-1-oxidanylidene-1-phenylazanyl-but-2-en-2-yl]diazenyl]-4-sulfamoyl-phenolate;2-[[(E)-3-oxidanidyl-1-oxidanylidene-1-phenylazanyl-but-2-en-2-yl]diazenyl]-4-sulfamoyl-phenolate, sodium;cobalt(3+);bis(2-[(3-oxidanidyl-1-oxidanylidene-1-phenylazanyl-but-2-en-2-yl)diazenyl]-4-sulfamoyl-phenolate), sodium;cobalt(3+);bis(2-[[(Z)-1-oxidanidyl-3-oxidanylidene-1-phenylazanyl-but-1-en-2-yl]diazenyl]-4-sulfamoyl-phenolate), sodium;cobalt(3+);bis(2-[[(Z)-3-oxidanidyl-1-oxidanylidene-1-phenylazanyl-but-2-en-2-yl]diazenyl]-4-sulfamoyl-phenolate)
Molecular formula chemrof:molecular_formula C32H28CoN8NaO10S2
SMILES string chemrof:smiles_string CC([O-])=C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.CC([O-])=C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.[Co+3].[Na+], CC(=O)C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])=C([O-])Nc1ccccc1.CC(=O)C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])=C([O-])Nc1ccccc1.[Co+3].[Na+]

Known URLs

7

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=72496-88-9 enrich_references.consensus_cas_link
chem.echa.europa.eu https://chem.echa.europa.eu/100.069.707 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID20904455 enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/135850917 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/136064472 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/155885936 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/177839448 enrich_references.pubchem_compound

Elementary flows

13
Flow Context Source Unit CFs
d48199fe-47b1-4b6a-b6a8-6800fab09e08 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
b15f492d-93fa-44de-b994-827e0f04f832 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
f0a75967-1116-4a11-9954-17b65fdce0b0 Environmental → Air → Indoor EF 3.1 kg 2
b3a904e8-71fb-415b-8d45-6f649ee379cd Environmental → Air → Long-term EF 3.1 kg 0
94c9b864-fa74-4ee5-935b-a60bf98f2902 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
4792a709-5cfd-4868-b45c-b39c3e475334 Environmental → Air → Unknown EF 3.1 kg 2
097c7d32-d89a-4cec-a1ad-fa275ab5067b Environmental → Ground → Agricultural EF 3.1 kg 2
6da42390-8f46-418d-abe7-e6104c4d9b98 Environmental → Ground → Non-agricultural EF 3.1 kg 2
0a888020-668a-4391-962c-09450cac74f4 Environmental → Ground → Unknown EF 3.1 kg 2
2d6431a3-b1a2-4d25-a936-0f1a49f79898 Environmental → Water → Long-term EF 3.1 kg 0
9da0d055-5276-4718-ae1f-94d3f6a68105 Environmental → Water → Ocean EF 3.1 kg 0
7de7cb44-9a97-4d5b-a498-f5c1b8ea49c9 Environmental → Water → Surface water EF 3.1 kg 2
1891b1f0-a968-44b8-8190-9eed01c2ff65 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-3c0940a4f57b3a60",
  "prefLabel": [
    {
      "@value": "Monosodium Bis[2-((e)-((z)-3-oxido-1-oxo-1-(phenylamino)but-2-en-2-yl)diazenyl)-4-sulfamoylphenolate (2-)] Cobaltate (1-)",
      "@language": "en",
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  ],
  "altLabel": [
    {
      "@value": "Butanamide, 2-[[5-(aminosulfonyl)-2-hydroxyphenyl]azo]-3-oxo-N-phenyl-, cobalt complex",
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    },
    {
      "@value": "Cobaltate(1-), bis[2-[2-[5-(aminosulfonyl)-2-(hydroxy-κO)phenyl]diazenyl-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, sodium (1:1)",
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    {
      "@value": "Cobaltate(1-), bis[2-[[5-(aminosulfonyl)-2-(hydroxy-κO)phenyl]azo-κN1]-3-(oxo-κO)-N-phenylbutanamidato(2-)]-, sodium",
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      }
    },
    {
      "@value": "Cobaltate(1-), bis[2-[[5-(aminosulfonyl)-2-hydroxyphenyl]azo]-3-oxo-N-phenylbutanamidato(2-)]-, sodium",
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        "CC([O-])=C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.CC([O-])=C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])C(=O)Nc1ccccc1.[Co+3].[Na+]",
        "CC(=O)C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])=C([O-])Nc1ccccc1.CC(=O)C(N=Nc1cc(S(N)(=O)=O)ccc1[O-])=C([O-])Nc1ccccc1.[Co+3].[Na+]"
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        "CC(=C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-])[O-].CC(=C(C(=O)NC1=CC=CC=C1)N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-])[O-].[Na+].[Co+3]": [
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        ],
        "CC(=O)C(=C(NC1=CC=CC=C1)[O-])N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-].CC(=O)C(=C(NC1=CC=CC=C1)[O-])N=NC2=C(C=CC(=C2)S(=O)(=O)N)[O-].[Na+].[Co+3]": [
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      },
      "rdfs:label": "SMILES",
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        "InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,18,22-23H,1H3,(H2,17,24,25);;/q;;+3;+1/p-4/b2*16-15-,20-19?;;",
        "InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);;/q;;+3;+1/p-4",
        "InChI=1S/2C16H16N4O5S.Co.Na/c2*1-10(21)15(16(23)18-11-5-3-2-4-6-11)20-19-13-9-12(26(17,24)25)7-8-14(13)22;;/h2*2-9,21-22H,1H3,(H,18,23)(H2,17,24,25);;/q;;+3;+1/p-4/b15-10+,20-19?;15-10-,20-19?;;",
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