Vitamin B6 (CED0001383)

Record Information

Version

1.0

Creation Date

2026-04-03 08:47:51 UTC

Update Date

2026-08-24 13:38:20 UTC

Accession Number

CHEM063004

Identification

Common Name

Vitamin B6

Class

Small Molecule

Description

Vitamin B6 is an organic compound with the formula C8H12N1O5P1 and an average molecular weight of 233.16 g/mol. Vitamin B6 belongs to the methylpyridines, a subclass of pyridines and derivatives within the organic compounds. In biological contexts, the compound serves as a cofactor (PMC11721280). Industrially, it is utilized as a nutrient and a flavouring agent (PMC11721280). The compound is found in or released from five recorded sources related to food, food processing, and cookware, specifically in the treatment of hops, the processing of meats, and the preparation of wort, vinegar, and wine or sparkling wine. Regarding health effects, Vitamin B6 has a therapeutic effect on stroke (PMC12088975).

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
[(5-Hydroxy-4,6-dimethylpyridin-3-yl)methoxy]phosphonate	Generator
Deoxypyridoxine-P	MeSH
4-Deoxypyridoxine 5'-phosphate	MeSH

Chemical Formula

C₈H₁₂N₁O₅P₁

Average Molecular Mass

233.160 g/mol

Monoisotopic Mass

233.045 g/mol

CAS Registry Number

8059-24-3

IUPAC Name

[(5-hydroxy-4,6-dimethylpyridin-3-yl)methoxy]phosphonic acid

Traditional Name

(5-hydroxy-4,6-dimethylpyridin-3-yl)methoxyphosphonic acid

SMILES

Not Available

InChI Identifier

InChI=1S/C8H12NO5P/c1-5-7(4-14-15(11,12)13)3-9-6(2)8(5)10/h3,10H,4H2,1-2H3,(H2,11,12,13)

InChI Key

RBCOYOYDYNXAFA-UHFFFAOYSA-L

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as methylpyridines. These are organic compounds containing a pyridine ring substituted at one or more positions by a methyl group.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Pyridines and derivatives

Sub Class

Methylpyridines

Direct Parent

Methylpyridines

Alternative Parents

Substituents

Monoalkyl phosphate
Methylpyridine
Hydroxypyridine
Organic phosphoric acid derivative
Phosphoric acid ester
Alkyl phosphate
Heteroaromatic compound
Azacycle
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

cofactor

Chemical Roles

Not Available

Organoleptic Effects

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	7.68 g/L	ALOGPS
logP	-0.03	ALOGPS
logP	-2.4	ChemAxon
logS	-1.5	ALOGPS
pKa (Strongest Acidic)	1.79	ChemAxon
pKa (Strongest Basic)	6.44	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	99.88 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	53.2 m³·mol⁻¹	ChemAxon
Polarizability	20.89 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Not Available

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
5222.0	Log mg/kg	[2900:9300]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference
stroke	has_therapeutic_effect_on	Not Available	PMC12088975
retinal edema	has_therapeutic_effect_on	Not Available	PMC9826852

Exposure Sources

Source ID	Source	Sector	Reference
548	Preparation Of Vinegar	Food, food processing & cookware	Not Available
549	Preparation Of Wine Or Sparkling Wine	Food, food processing & cookware	Not Available
550	Preparation Of Wort	Food, food processing & cookware	Not Available
552	Processing Meats	Food, food processing & cookware	Not Available
553	Treatment Of Hops	Food, food processing & cookware	Not Available
612	Body Washing Or Cleaning Implements	Personal care & cosmetics	Not Available
616	Face Mask Cosmetics	Personal care & cosmetics	Not Available
619	Manicure Pedicure	Personal care & cosmetics	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	P2X purinoceptor 1	P47824	Rattus norvegicus	Predicted (SEA)	2.56902
Click to view 3D structure	P2X purinoceptor 1	P51575	Humans	Predicted (SEA)	45.8532
Click to view 3D structure	P2X purinoceptor 3	P49654	Rattus norvegicus	Predicted (SEA)	1.55698
Click to view 3D structure	P2X purinoceptor 1	P51576	Mus musculus	Predicted (SEA)	0.389246
Click to view 3D structure	P2Y purinoceptor 1	P47900	Humans	Predicted (SEA)	69.1301
Click to view 3D structure	Pyruvate decarboxylase	P06672	Zymomonas mobilis subsp. mobilis (strain ATCC 31821 / ZM4 / CP4)	Predicted (SEA)	0.311397
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	Q9RUB5	Deinococcus radiodurans (strain ATCC 13939 / DSM 20539 / JCM 16871 /LMG 4051 / NBRC 15346 / NCIMB 9279 / R1 / VKM B-1422)	Predicted (SEA)	0.389246
Click to view 3D structure	P2X purinoceptor 2	P49653	Rattus norvegicus	Predicted (SEA)	39.236
Click to view 3D structure	P2X purinoceptor 7	Q99572	Humans	Predicted (SEA)	95.1318
Click to view 3D structure	P2X purinoceptor 2	Q9UBL9	Humans	Predicted (SEA)	85.0114
Click to view 3D structure	Fructose-bisphosphate aldolase class 2	P0AB71	Escherichia coli (strain K12)	Predicted (SEA)	1.08989
Click to view 3D structure	P2X purinoceptor 3	P56373	Humans	Predicted (SEA)	167.609
Click to view 3D structure	Triosephosphate isomerase	P00939	Oryctolagus cuniculus	Predicted (SEA)	0.467095
Click to view 3D structure	AMP deaminase 1	P81072	Oryctolagus cuniculus	Predicted (SEA)	19.8516
Click to view 3D structure	P2X purinoceptor 4	P51577	Rattus norvegicus	Predicted (SEA)	64.8484
Click to view 3D structure	Fructose-bisphosphate aldolase A	P00883	Oryctolagus cuniculus	Predicted (SEA)	0.700643
Click to view 3D structure	AMP deaminase	O80452	Arabidopsis thaliana	Predicted (SEA)	8.01847
Click to view 3D structure	Phosphatidylinositol 3,4,5-trisphosphate 5-phosphatase 2	Q6P549	Mus musculus	Predicted (SEA)	0.778492
Click to view 3D structure	Type II inositol 1,4,5-trisphosphate 5-phosphatase	P32019	Humans	Predicted (SEA)	0.778492
Click to view 3D structure	Thiamine transporter ThiT	A2RI47	Lactococcus lactis subsp. cremoris (strain MG1363)	Predicted (SEA)	4.12601
Click to view 3D structure	1-deoxy-D-xylulose-5-phosphate synthase	P9WNS3	Mycobacterium tuberculosis	Predicted (SEA)	0.622794
Click to view 3D structure	Dihydrofolate reductase	P0ABQ4	Escherichia coli (strain K12)	Predicted (SEA)	165.897
Click to view 3D structure	Orotidine phosphate decarboxylase	Q8T6J6	Plasmodium falciparum	Predicted (SEA)	15.6477
Click to view 3D structure	Pyridoxine-5'-phosphate oxidase	Q9NVS9	Humans	Predicted (SEA)	0.0778492
Click to view 3D structure	Aromatic-L-amino-acid decarboxylase	O88533	Mus musculus	Predicted (SEA)	0.0778492