D-Gluconic acid
Athanor · official
C6H12O7 · 196.16 g/mol
IUPAC name: (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
Also called gluconate, E574, dextronic acid
WarningCauses skin irritation · Causes serious eye irritationNames and identifiers
- IUPAC name
- (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid
- Synonyms
- gluconate, E574, dextronic acid
+ 36 more
gluconic acid, maltonic acid, Glycogenic acid, (2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanoic acid, Glosanto, Pentahydroxycaproic acid, D-Gluco-hexonic acid, DTXSID8027169, R4R8J0Q44B, DTXCID307169, INS NO.574, DTXSID8042000, CHEBI:33198, INS-574, E-574, NSC-77381, NSC77381, RefChem:5859, GlyTouCan:G12678RQ, CHEBI:24266, DTXCID201012074, G12678RQ, 208-401-4, Gluconic acid, D-, Hexonic acid, Gluconic acid (VAN), D-Gluconsaeure, D-Glukonsaeure, BRN 1726055, D-Gluconic Acid (50% in Water), Glyconic acid, C6H12O7, Dextronate, Glycogenate, Glyconate, Maltonate
- Molecular formula
- C6H12O7
- Empirical formula
- C6H12O7
- Molecular weight
- 196.16 g/mol
- Exact mass
- 196.05830
- CAS number
- 526-95-4
- PubChem CID
- 10690
- Canonical SMILES
- C(C(C(C(C(C(=O)O)O)O)O)O)O
- Isomeric SMILES
- C([C@H]([C@H]([C@@H]([C@H](C(=O)O)O)O)O)O)O
- InChI
- InChI=1S/C6H12O7/c7-1-2(8)3(9)4(10)5(11)6(12)13/h2-5,7-11H,1H2,(H,12,13)/t2-,3-,4+,5-/m1/s1
- InChIKey
- RGHNJXZEOKUKBD-SQOUGZDYSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Physical properties
- Appearance
- Dry Powder; Liquid; Liquid; Other Solid[1]
2 values
From EPA Chemical Data Reporting (CDR), the most authoritative source here.
Value As written Source –shown Dry Powder; Liquid; Liquid; Other Solid [1] EPA Chemical Data Reporting (CDR) – WHITE CRYSTALLINE POWDER. [2] ILO-WHO International Chemical Safety Cards (ICSCs) - Melting point
- 131 °C[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source 131 °Cshown 131 °C [2] ILO-WHO International Chemical Safety Cards (ICSCs) 131 °C 131 °C [4] PAC Chemical Database, U.S. Department of Energy - Density
- 1.23 g/cm³[2]
2 values
2 of 2 sources agree on it (most common value).
Value As written Source –shown 1.23 g/cm³ [2] ILO-WHO International Chemical Safety Cards (ICSCs) – 1.24 @25 °C [4] PAC Chemical Database, U.S. Department of Energy - Solubility in water
- Solubility in water, g/100ml at 25 °C: 100 (good)[2]
- log P
- -1.87 (estimated)[2]
Each value as its source reports it, with the source's number after it (listed under References). Where several sources report a property, the row shows the value most of them agree on, the rule the app uses; open the values to see every one.
Calculated
- Heavy atoms
- 13
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.83
- H-bond donors
- 6
- H-bond acceptors
- 6 computed here · PubChem 7
- Rotatable bonds
- 5
- TPSA (Ų)
- 138.4 computed here · PubChem 138
- Formal charge
- 0
- XLogP3
- -3.4 PubChem
- Complexity
- 170 PubChem
- Stereocenters
- 4 definedCIP: C3: R · C5: R · C7: S · C9: R
- Double-bond geometry
- None specified
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C36.74%
- H6.17%
- O57.09%
Isotope pattern
Each peak is a nominal mass with its abundance-weighted exact mass, as a percentage of the tallest, from IUPAC natural isotope abundances.
Computed from the structure with RDKit 2026.09 when this page was built, beside PubChem's own computed values from its record; where the two differ, both are shown.
Predicted
- log P
- -3.49 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 1.47 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.59 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 196.16
- log P ≤ 5 (Crippen): -3.49
- H-bond donors ≤ 5: 6
- H-bond acceptors ≤ 10: 6
Breaks 1 of the four rules.
¹³C NMR shifts, predicted
Predictions, not measurements; each names its method. A measured log P, where a source reports one, is under Physical properties.
Safety
Warning
Most widely reported: 779 company reports to ECHA. Source [5].
- Harmful or irritant
- H315Causes skin irritation (60.6% of reports)
- H319Causes serious eye irritation (67% of reports)
Precautionary statements: P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, P362+P364
View all classifications (2)
- [5] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 33% (257 of 779) of reports.
- [5] European Chemicals Agency (ECHA) · 779 reports · WarningH315, H319
First aid
Storage
- Separated from strong oxidants.[2]
Safety data sheets on the supplier’s page: TargetMol, SynHet - Synthetic Heterocycles, CATO Research Chemicals Inc..
Always read the supplier’s safety data sheet before working with it.
Spectra
- NMRHazardous Substances Data Bank (HSDB)
- 1H NMRHuman Metabolome Database (HMDB) (Varian · 600 MHz · Water) · Human Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 13C NMRHuman Metabolome Database (HMDB) (Bruker · D2O) · SpectraBase
- 1H-1H NMRHuman Metabolome Database (HMDB)
- 1H-13C NMRHuman Metabolome Database (HMDB) (Bruker · 600 MHz · Water)
- GC-MSHuman Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-MS) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF · positive) · Human Metabolome Database (HMDB) (GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) · Positive) · Human Metabolome Database (HMDB) (GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies) · Positive)
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative)
- LC-MSMassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (API3000, Applied Biosystems · LC-ESI-QQ · NEGATIVE) · MassBank Europe (Agilent 6530 Q-TOF LC/MS · LC-ESI-QTOF · NEGATIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (qTof · negative) · MassBank of North America (MoNA) (ESI · negative)
- IRHazardous Substances Data Bank (HSDB)
- FTIRSpectraBase (BETWEEN SALTS)
- RamanSpectraBase
Experimental spectra held by these sources; each link opens the source's own record.
Literature
Reading PubChem, OpenAlex and GSRS…
Bioactivity
Reading ChEMBL…
References
- [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
- [2]ILO-WHO International Chemical Safety Cards (ICSCs) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [3]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
- [4]PAC Chemical Database, U.S. Department of Energy · Public domain (US DOE) · via PubChem · retrieved 2026-10-14
- [5]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [6]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
- [7]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [8]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [9]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
- ·Literature on PubChem
Data last updated 2026-10-14.