Trisodium [3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1h Pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulphonato(3-)][2hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitrobenzenesulphonato(3-)]chromate(3-)
fo-64f8d1466c55767f
Identity
- Type
- ChemicalSalt
- CAS
- 69943-66-4
- EC
- 274-230-7
- Origin
- EF 3.1 hybrid_name_cas_v1
- Changes
- 54 across every transformer
Structure
This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.
Alternative labels
4- Benzenesulfonic acid, 2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitro-, chromium complex
- Chromate(3-), [3-[(4,5-dihydro-3-methyl-5-oxo-1-phenyl-1H-pyrazol-4-yl)azo]-2-hydroxy-5-nitrobenzenesulfonato(3-)][2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonato(3-)]-, trisodium
- Chromate(3-), [3-[2-[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]diazenyl-κN1]-2-(hydroxy-κO)-5-nitrobenzenesulfonato(3-)][2-(hydroxy-κO)-3-[2-[2-(hydroxy-κO)-1-naphthalenyl]diazenyl-κN1]-5-nitrobenzenesulfonato(3-)]-, sodium (1:3)
- Chromate(3-), [3-[[4,5-dihydro-3-methyl-5-(oxo-κO)-1-phenyl-1H-pyrazol-4-yl]azo-κN1]-2-(hydroxy-κO)-5-nitrobenzenesulfonato(3-)][2-(hydroxy-κO)-3-[[2-(hydroxy-κO)-1-naphthalenyl]azo-κN1]-5-nitrobenzenesulfonato(3-)]-, trisodium
Properties
| Property | Value |
|---|---|
| InChI2D key string chemrof:inchi2d_key_string | XVWBNGOGVYTHSE-UHFFFAOYSA-N, ZZZXCRJUGCXBHI-UHFFFAOYSA-H |
| InChI2D string chemrof:inchi2d_string | InChI=1S/C16H12N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q-1;;;3*+1, InChI=1S/C16H13N5O7S.C16H11N3O7S.Cr.3Na/c1-9-14(16(23)20(19-9)10-5-3-2-4-6-10)18-17-12-7-11(21(24)25)8-13(15(12)22)29(26,27)28;20-13-6-5-9-3-1-2-4-11(9)15(13)18-17-12-7-10(19(22)23)8-14(16(12)21)27(24,25)26;;;;/h2-8,22-23H,1H3,(H,26,27,28);1-8,20-21H,(H,24,25,26);;;;/q;;+3;3*+1/p-6 |
| IUPAC name chemrof:IUPAC_name | chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-benzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]benzenesulfonate, chromic;trisodium;3-(3-methyl-5-oxido-1-phenyl-pyrazol-4-yl)azo-5-nitro-2-oxido-besylate;5-nitro-2-oxido-3-[(2-oxido-1-naphthyl)azo]besylate, trisodium;chromium(3+);3-[(3-methyl-5-oxidanidyl-1-phenyl-pyrazol-4-yl)diazenyl]-5-nitro-2-oxidanidyl-benzenesulfonate;5-nitro-2-oxidanidyl-3-[(2-oxidanidylnaphthalen-1-yl)diazenyl]benzenesulfonate, trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenyl-4-pyrazolyl)azo]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxido-1-naphthalenyl)azo]benzenesulfonate, trisodium;chromium(3+);3-[(3-methyl-5-oxido-1-phenylpyrazol-4-yl)diazenyl]-5-nitro-2-oxidobenzenesulfonate;5-nitro-2-oxido-3-[(2-oxidonaphthalen-1-yl)diazenyl]benzenesulfonate, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthalenyl)azo]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenyl-4-pyrazol-4-idyl)azo]-5-nitrobenzenesulfonic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-benzenesulfonic acid;2-hydroxy-3-(3-methyl-5-oxo-1-phenyl-pyrazol-4-id-4-yl)azo-5-nitro-benzenesulfonic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxy-1-naphthyl)azo]-5-nitro-besylic acid;2-hydroxy-3-[(5-keto-3-methyl-1-phenyl-2-pyrazolin-4-id-4-yl)azo]-5-nitro-besylic acid, trisodium;chromium;2-hydroxy-3-[(2-hydroxynaphthalen-1-yl)diazenyl]-5-nitrobenzenesulfonic acid;2-hydroxy-3-[(3-methyl-5-oxo-1-phenylpyrazol-4-id-4-yl)diazenyl]-5-nitrobenzenesulfonic acid, trisodium;chromium;3-[(3-methyl-5-oxidanylidene-1-phenyl-pyrazol-4-id-4-yl)diazenyl]-5-nitro-2-oxidanyl-benzenesulfonic acid;5-nitro-2-oxidanyl-3-[(2-oxidanylnaphthalen-1-yl)diazenyl]benzenesulfonic acid |
| Molecular formula chemrof:molecular_formula | C32H18CrN8Na3O14S2, C32H23CrN8Na3O14S2+2 |
| SMILES string chemrof:smiles_string | CC1=NN(C(=C1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-])C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)[O-])[O-])[O-].[Na+].[Na+].[Na+].[Cr+3], CC1=NN(C(=O)[C-]1N=NC2=C(C(=CC(=C2)[N+](=O)[O-])S(=O)(=O)O)O)C3=CC=CC=C3.C1=CC=C2C(=C1)C=CC(=C2N=NC3=C(C(=CC(=C3)[N+](=O)[O-])S(=O)(=O)O)O)O.[Na+].[Na+].[Na+].[Cr] |
Known URLs
5Where 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=69943-66-4 | enrich_references.consensus_cas_link |
| chem.echa.europa.eu | https://chem.echa.europa.eu/100.067.460 | enrich_references.pubchem_identifier_url |
| comptox.epa.gov | https://comptox.epa.gov/dashboard/DTXSID001015103 | enrich_references.pubchem_identifier_url |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/14549837 | enrich_references.pubchem_compound |
| PubChem | https://pubchem.ncbi.nlm.nih.gov/compound/90659615 | enrich_references.pubchem_compound |
Elementary flows
13| Flow | Context | Source | Unit | CFs |
|---|---|---|---|---|
| d975ca9c-f79b-48d0-ba2f-a014aded8bb6 | Environmental → Air → Aircraft cruise height | EF 3.1 | kg | 2 |
| bd25ccd4-0a64-41f7-b1ab-e53978c74552 | Environmental → Air → Ground level → Urban (>1000 people/square mile) | EF 3.1 | kg | 2 |
| 72ba6b0f-c48d-4163-aacd-5ce93ee4e84f | Environmental → Air → Indoor | EF 3.1 | kg | 2 |
| a7a3d41d-cc72-45a2-b824-21c6defac46e | Environmental → Air → Long-term | EF 3.1 | kg | 0 |
| 8d46723d-17df-4716-8820-93affc5c62ee | Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) | EF 3.1 | kg | 2 |
| 586c3f2e-08dc-4c76-8ba9-997387df3fe4 | Environmental → Air → Unknown | EF 3.1 | kg | 2 |
| 152c4390-ca98-4292-9f5a-72b429c61a5e | Environmental → Ground → Agricultural | EF 3.1 | kg | 2 |
| 021c71f9-a615-4d84-bb19-fc4bedd0f50e | Environmental → Ground → Non-agricultural | EF 3.1 | kg | 2 |
| 618a165a-85f1-4d97-ac6e-d50a0124bab4 | Environmental → Ground → Unknown | EF 3.1 | kg | 2 |
| 875a49c3-4269-4d25-86ab-e1008465d2dd | Environmental → Water → Long-term | EF 3.1 | kg | 0 |
| 69839459-24cf-4433-91db-57a416229abc | Environmental → Water → Ocean | EF 3.1 | kg | 0 |
| 2d39915f-ad1b-4e32-991f-6dffa9422c18 | Environmental → Water → Surface water | EF 3.1 | kg | 2 |
| 86e16c8f-e033-4451-ac5f-74ec5e419548 | Environmental → Water → Unknown | EF 3.1 | kg | 2 |
History
Everything that changed this substance (54 changes)
Full record
Flow object JSON
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