| Record Information |
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| Version | 1.0 |
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| Creation Date | 2016-05-22 03:23:54 UTC |
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| Update Date | 2016-11-09 01:15:21 UTC |
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| Accession Number | CHEM016236 |
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| Identification |
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| Common Name | Auranofin |
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| Class | Small Molecule |
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| Description | Not Available |
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| Contaminant Sources | - HMDB Contaminants - Urine
- ToxCast & Tox21 Chemicals
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| Contaminant Type | Not Available |
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| Chemical Structure | |
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| Synonyms | | Value | Source |
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| Gold(1+) ion [(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulphanide triethylphosphane | Generator |
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| Chemical Formula | C20H34AuO9PS |
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| Average Molecular Mass | 678.480 g/mol |
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| Monoisotopic Mass | 678.133 g/mol |
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| CAS Registry Number | 34031-32-8 |
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| IUPAC Name | gold(1+) ion [(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphane |
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| Traditional Name | gold(1+) ion [(2R,3S,4R,5S,6S)-3,4,5-tris(acetyloxy)-6-[(acetyloxy)methyl]oxan-2-yl]sulfanide triethylphosphine |
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| SMILES | [Au+].CCP(CC)CC.[H][C@]1([S-])O[C@@]([H])(COC(C)=O)[C@]([H])(OC(C)=O)[C@@]([H])(OC(C)=O)[C@]1([H])OC(C)=O |
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| InChI Identifier | InChI=1S/C14H20O9S.C6H15P.Au/c1-6(15)19-5-10-11(20-7(2)16)12(21-8(3)17)13(14(24)23-10)22-9(4)18;1-4-7(5-2)6-3;/h10-14,24H,5H2,1-4H3;4-6H2,1-3H3;/q;;+1/p-1/t10-,11-,12+,13-,14+;;/m0../s1 |
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| InChI Key | AUJRCFUBUPVWSZ-PTNXSCMHSA-M |
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| Chemical Taxonomy |
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| Description | belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. |
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| Kingdom | Organic compounds |
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| Super Class | Organic acids and derivatives |
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| Class | Carboxylic acids and derivatives |
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| Sub Class | Tetracarboxylic acids and derivatives |
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| Direct Parent | Tetracarboxylic acids and derivatives |
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| Alternative Parents | |
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| Substituents | - Tetracarboxylic acid or derivatives
- Monosaccharide
- Oxane
- Carboxylic acid ester
- Sulfenyl compound
- Organoheterocyclic compound
- Organic transition metal salt
- Organic metal salt
- Oxacycle
- Hydrocarbon derivative
- Organic oxide
- Organosulfur compound
- Organophosphorus compound
- Organic salt
- Carbonyl group
- Organic oxygen compound
- Organopnictogen compound
- Organooxygen compound
- Aliphatic heteromonocyclic compound
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| Molecular Framework | Aliphatic heteromonocyclic compounds |
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| External Descriptors | Not Available |
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| Biological Properties |
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| Status | Detected and Not Quantified |
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| Origin | Not Available |
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| Cellular Locations | Not Available |
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| Biofluid Locations | Not Available |
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| Tissue Locations | Not Available |
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| Pathways | Not Available |
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| Applications | Not Available |
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| Biological Roles | Not Available |
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| Chemical Roles | Not Available |
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| Physical Properties |
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| State | Not Available |
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| Appearance | Not Available |
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| Experimental Properties | | Property | Value |
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| Melting Point | Not Available | | Boiling Point | Not Available | | Solubility | Not Available |
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| Predicted Properties | |
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| Spectra |
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| Spectra | Not Available |
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| Toxicity Profile |
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| Route of Exposure | Not Available |
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| Mechanism of Toxicity | Not Available |
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| Metabolism | Not Available |
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| Toxicity Values | Not Available |
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| Lethal Dose | Not Available |
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| Carcinogenicity (IARC Classification) | Not Available |
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| Uses/Sources | Not Available |
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| Minimum Risk Level | Not Available |
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| Health Effects | Not Available |
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| Symptoms | Not Available |
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| Treatment | Not Available |
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| Concentrations |
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| Not Available |
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| External Links |
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| DrugBank ID | Not Available |
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| HMDB ID | Not Available |
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| FooDB ID | Not Available |
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| Phenol Explorer ID | Not Available |
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| KNApSAcK ID | Not Available |
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| BiGG ID | Not Available |
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| BioCyc ID | Not Available |
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| METLIN ID | Not Available |
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| PDB ID | Not Available |
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| Wikipedia Link | Not Available |
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| Chemspider ID | Not Available |
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| ChEBI ID | Not Available |
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| PubChem Compound ID | Not Available |
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| Kegg Compound ID | Not Available |
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| YMDB ID | Not Available |
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| ECMDB ID | Not Available |
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| References |
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| Synthesis Reference | Not Available |
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| MSDS | Not Available |
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| General References | Not Available |
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