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Pyridoxine

Athanor · official

C8H11NO3 · 169.18 g/mol

IUPAC name: 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol

Also called vitamin B6, pyridoxol, adermine

Vitamins
Open in Athanor
The structure of Pyridoxine
Drawn from its SMILES with RDKit
Harmful or irritantWarningCauses skin irritation · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol
Synonyms
vitamin B6, pyridoxol, adermine
+ 37 more

Pyridoxol, Pyridoxin, 3-hydroxy-4,5-bis(hydroxymethyl)-2-methylpyridine, Adermine, Gravidox, Hydoxin, Pyridoxolum, 4,5-bis(hydroxymethyl)-2-methylpyridin-3-ol, 3,4-Pyridinedimethanol, 5-hydroxy-6-methyl-, 5-Hydroxy-6-methyl-3,4-pyridinedimethanol, Piridoxina, Pyridoxinum, Piridossina, 3-Hydroxy-4,5-dimethylol-alpha-picoline, Hexabione, 2-Methyl-3-hydroxy-4,5-bis(hydroxymethyl)pyridine, 2-Methyl-3-hydroxy-4,5-di(hydroxymethyl)pyridine, Vitamin V6, 2-Methyl-4,5-bis(hydroxymethyl)-3-hydroxypyridine, CHEBI:16709, DTXSID4023541, KV2JZ1BI6Z, 2-methyl-3-hydroxy-4,5-dihydroxymethylpyridine, NSC-759148, DTXCID903541, 2-Methyl-3-hydroxy-4,5-dihydroxymethyl-pyridin, 3-hydroxy-2-Picoline-4,5-dimethanol, vitaminum b6, RefChem:6185, A11HA02, 200-603-0, Piridossina [DCIT], Pyridoxinum [INN-Latin], Piridoxina [INN-Spanish], 2-Picoline-4,5-dimethanol, 3-hydroxy-, Pyridoxine [INN:BAN], (5-Hydroxy-6-methylpyridine-3,4-diyl)dimethanol

Molecular formula
C8H11NO3
Empirical formula
C8H11NO3
Molecular weight
169.18 g/mol
Exact mass
169.07389
CAS number
65-23-6
PubChem CID
1054
Canonical SMILES
CC1=NC=C(C(=C1O)CO)CO
Isomeric SMILES
CC1=NC=C(C(=C1O)CO)CO
InChI
InChI=1S/C8H11NO3/c1-5-8(12)7(4-11)6(3-10)2-9-5/h2,10-12H,3-4H2,1H3
InChIKey
LXNHXLLTXMVWPM-UHFFFAOYSA-N
Molfile

Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.

Physical properties

Appearance
Dry Powder[1]

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
12
Rings
1
Aromatic rings
1
Fraction sp³ carbons (Fsp3)
0.38
H-bond donors
3
H-bond acceptors
4
Rotatable bonds
2
TPSA (Ų)
73.6
Formal charge
0
XLogP3
-0.8 PubChem
Complexity
142 PubChem
Stereocenters
None
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

  • C56.80%
  • H6.55%
  • N8.28%
  • O28.37%

Isotope pattern

100%169.0749.3%170.0771.0%171.079

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
0.08 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-1.18 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.55 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 169.18
  • log P ≤ 5 (Crippen): 0.08
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 4

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: 52 company reports to ECHA. Source [2].

  • Harmful or irritant
  • H315Causes skin irritation (96.2% of reports)
  • H319Causes serious eye irritation (96.2% of reports)
  • H335May cause respiratory irritation (94.2% 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)
  • [2] European Chemicals Agency (ECHA)This chemical does not meet GHS hazard criteria for 3.8% (2 of 52) of reports.
  • [2] European Chemicals Agency (ECHA) · 52 reports · WarningH315, H319, H335

Safety data sheets on the supplier’s page: Clearsynth, Debye Scientific Co., Ltd, eNovation Chemicals.

Always read the supplier’s safety data sheet before working with it.

Spectra

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. [1]EPA Chemical Data Reporting (CDR) · Public domain (US EPA) · via PubChem · retrieved 2026-10-14
  2. [2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
  3. [3]NMRShiftDB · Linked only · via PubChem · retrieved 2026-10-14
  4. [4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
  7. [7]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  8. [8]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  9. ·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
  10. ·Literature on PubChem

Data last updated 2026-10-14.