D-Glucuronic acid
Athanor · official
C6H10O7 · 194.14 g/mol
IUPAC name: (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
Also called glucuronate, glucuronic acid, phase II conjugation
WarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritationNames and identifiers
- IUPAC name
- (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
- Synonyms
- glucuronate, glucuronic acid, phase II conjugation
+ 35 more
D-Glucopyranuronic acid, D-glucuronate, D-GlcA, glucopyranuronic acid, glucopyranuronate, SNFG:GlcA, GlcA (SNFG), RefChem:937720, GlyTouCan:G33059TI, CHEBI:4178, DTXCID30196465, G33059TI, 229-486-4, (2S,3S,4S,5R,6S)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, 8A5D83Q4RW, D-Glucopyranuronate, DTXSID40273973, GlcA, Glucuronic Acid, (2S,3S,4S,5R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid, (2s,3s,4s,5r)-3,4,5,6-tetrahydroxytetrahydro-2h-pyran-2-carboxylic acid, CHEBI:47952, (2S,3S,4S,5R)-3,4,5,6-tetrahydroxytetrahydropyran-2-carboxylic acid, D-glucopyranuronicacid, EINECS 208-429-7, NSC 165, Maybridge1_004154, bmse000140, Epitope ID:115136, SCHEMBL30411, CHEMBL496672, SCHEMBL21409746, HMS553E20, DTXSID50894097, CCG-49770
- Molecular formula
- C6H10O7
- Empirical formula
- C6H10O7
- Molecular weight
- 194.14 g/mol
- Exact mass
- 194.04265
- CAS number
- 6556-12-3
- PubChem CID
- 94715
- Canonical SMILES
- C1(C(C(OC(C1O)O)C(=O)O)O)O
- Isomeric SMILES
- [C@@H]1([C@@H]([C@H](OC([C@@H]1O)O)C(=O)O)O)O
- InChI
- InChI=1S/C6H10O7/c7-1-2(8)4(5(10)11)13-6(12)3(1)9/h1-4,6-9,12H,(H,10,11)/t1-,2-,3+,4-,6?/m0/s1
- InChIKey
- AEMOLEFTQBMNLQ-AQKNRBDQSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 13
- Rings
- 1
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.83
- H-bond donors
- 5
- H-bond acceptors
- 6 computed here · PubChem 7
- Rotatable bonds
- 1
- TPSA (Ų)
- 127.5 computed here · PubChem 127
- Formal charge
- 0
- XLogP3
- -2.3 PubChem
- Complexity
- 205 PubChem
- Stereocenters
- 4 defined, 1 undefinedCIP: C4: S · C6: undefined · C8: R · C10: S · C12: S
- 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
- C37.12%
- H5.19%
- O57.69%
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
- -3.13 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- 0.99 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.7 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 194.14
- log P ≤ 5 (Crippen): -3.13
- H-bond donors ≤ 5: 5
- H-bond acceptors ≤ 10: 6
Passes all 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: 4 company reports to ECHA. Source [1].
- Harmful or irritant
- H315Causes skin irritation (50% of reports)
- H319Causes serious eye irritation (50% of reports)
- H335May cause respiratory irritation (50% of reports)
Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501
View all classifications (2)
- [1] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.
- [1] European Chemicals Agency (ECHA) · 4 reports · WarningH315, H319, H335
Safety data sheets on the supplier’s page: A2B Chem, CymitQuimica, 10X CHEM.
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- GC-MSMassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank Europe (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · POSITIVE) · MassBank of North America (MoNA) (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · positive) · MassBank of North America (MoNA) (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies · GC-EI-TOF · positive)
- MS-MSNIST Mass Spectrometry Data Center (IT/ion trap)
- 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 (UPLC Q-Tof Premier, Waters · LC-ESI-QTOF · NEGATIVE)
- Other MSMassBank of North America (MoNA) (TQD, Waters · Flow-injection QqQ/MS · ESI) · MassBank of North America (MoNA) (qTof · negative)
- ATR-IRSpectraBase (Bio-Rad FTS · ATR-Neat (DuraSamplIR II))
- 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]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
- [2]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
- [3]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
- [4]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
- [5]NIST Mass Spectrometry Data Center · Linked only · 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.