Basic information
- CAS
2595-33-7- Standard SMILES
O=C(O)C(=O)[C@@H](O)[C@H](O)C(=O)CO- InChIKey
RXMWXENJQAINCC-DMTCNVIQSA-N- Molecular formula
- C6H8O7
- Average molar mass
- 192.12 g/mol
- Monoisotopic mass
- 192.02700259
Names & identifiers
- Preferred name
- 2,5-diketo-D-gluconic acid
- IUPAC
- (3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoic acid
- English name
- 2,5-dioxo-D-gluconic acid
- Molecular formula
- C6H8O7
- Molecular weight
- 192.12
Names & synonyms
2,5-didehydro-D-gluconic acid2595-33-72,5-diketo-D-gluconic acid2,5-Diketogluconic acidD-threo-hexo-2,5-diulosonic acid(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoic acidCHEBI:18281RefChem:828222,5-diketogluconic acid, calcium salt, (threo)-219-992-32,5-Dioxo-D-gluconic acidD-threo-2,5-Hexodiulosonic acid
Show more names
2,5-Didehydro-D-gluconateD-threo-2,5-Hexodiurosonic acid2,5-Diketo-2,5-dideoxy-D-gluconic acid
hexo-2,5-diulosonic acidEINECS 219-992-32,5-dioxo-D-GluconsaureC02780SCHEMBL379863DTXSID30936065LMFA01050471(3S,4S)-3,4,6-trihydroxy-2,5-dioxohexanoicacid
Database identifiers
- CAS
2595-33-7- PubChem CID
- 102287
- DTXSID
DTXSID30936065- ChEBI
CHEBI:18281- EC Number
- 219-992-3
- Nikkaji
- J192.106A
Properties
Computed structural properties
- XLogP
- -2.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 233
Physicochemical properties
- Boiling point
- 506.6 · 506.6±50.0 °C(Predicted)
- Density
- 1.751 · 1.751±0.06 g/cm3(Predicted)
- pka
- 2.02 · 2.02±0.54(Predicted)
- EPA Substance Registry System
- -2 · D-threo-2,5-Hexodiulosonic acid (2595-33-7)
- TSCA
- TSCA listed
Safety & regulation
Safety data
- tsca
- TSCA listed
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationD-threo-2,5-Hexodiulosonic acid: INACTIVE
Upstream & downstream products
Downstream products
Suppliers2 total
湖北扬信医药科技有限公司15347293736 · [email protected]
河南天孚化工有限公司+86-0371-55170693 +86-19937530512 · [email protected]
Additional notes
DefinitionChEBI: 2,5-didehydro-D-gluconic acid is a diketoaldonic acid. It has a role as an Escherichia coli metabolite. It is functionally related to a D-gluconic acid. It is a conjugate acid of a 2,5-didehydro-D-gluconate.
Related reactions
5 records
Compound notes
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