Folic acid (C19H19N7O6): structure, properties and hazards

Names and identifiers

IUPAC name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid
Synonyms: vitamin B9, folate, pteroylglutamic acid
+ 40 more
vitamin M, folacin, Pteroylglutamic acid, Vitamin M, Folacid, Folacin, Vitamin Bc, PteGlu, Vitamin B9, Foliamin, Folicet, Folvite, Incafolic, Acifolic, Cytofol, Folcidin, Folettes, Folipac, Folsan, Millafol, Folsaure, Pteroyl-L-glutamic acid, Folbal, Folsav, Vitamin Be, Foldine, Pteroylmonoglutamic acid, Pteroyl-L-monoglutamic acid, Facid, Antianemia factor, Factor U, Folico (Italy), Folina (Italy), Acfol (Spain), Folasic (Australia), Usaf cb-13, Foldine [France], Acidum folicum, Acido folico, Dosfolat B activ
Molecular formula: C₁₉H₁₉N₇O₆
Empirical formula: C₁₉H₁₉N₇O₆
Molecular weight: 441.4 g/mol
Exact mass: 441.13968
CAS number: 59-30-3
PubChem CID: 135398658
Canonical SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
Isomeric SMILES: C1=CC(=CC=C1C(=O)N[C@@H](CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N
InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1
InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Folic acid appears as odorless orange-yellow needles or platelets. Darkens and chars from approximately 250 °C (482 °F).[1]
Odor: Odorless or almost odorless[2]
Melting point: 250 °C (482 °F) (decomposes) (NTP, 1992)[1]
Solubility in water: Almost insoluble (NTP, 1992)[1]
log P: log Kow = -2.81 (estimated)[2]
pKa: Reported, but no value passed the checks.
The value and why
pKa = 3.5, 4.3 (carboxylic acid moieties) /Estimated/ (could not be read; source [2])
Vapor pressure: 6.2 × 10⁻²⁰ mmHg at 25 °C (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: 32
Rings: 3
Aromatic rings: 3
Fraction sp³ carbons (Fsp3): 0.21
H-bond donors: 6
H-bond acceptors: 9 computed here · PubChem 10
Rotatable bonds: 9
TPSA (Å²): 213.3 computed here · PubChem 209
Formal charge: 0
XLogP3: -1.1 PubChem
Complexity: 767 PubChem
Stereocenters: 1 definedCIP: C17: 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

C51.70%
H4.34%
N22.21%
O21.75%

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: -0.04 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.32 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.05 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 441.4
log P ≤ 5 (Crippen): -0.04
H-bond donors ≤ 5: 6
H-bond acceptors ≤ 10: 9

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

This chemical does not meet GHS hazard criteria for 92.6% (188 of 203) of all reports.[3]

First aid

Eyes: First check the victim for contact lenses and remove if present. Flush victim's eyes with water or normal saline solution for 20 to 30 minutes while simultaneously calling a hospital or poison control center. Do not put any ointments, oils, or medication in the victim's eyes without specific instructions from a physician. Immediately transport the victim after flushing eyes to a hospital even if no symptoms (such as redness or irritation) develop. Skin: Immediately flood affected skin with water while removing and isolating all contaminated clothing.[1]

Storage

Store below 40 °C (104 °F), preferably between 15 and 30 °C (59 and 86 °F), unless otherwise specified by manufacturer. Protect from freezing.[2]

Incompatibilities

Folic acid is incompatible with oxidizing and reducing agents and with heavy metal ions.[2]

Safety data sheets on the supplier’s page: Veeprho, Aladdin Scientific, Xianglong Pharmaceutical Standards (XL Standards).

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]CAMEO Chemicals · Public domain (NOAA) · via PubChem · retrieved 2026-10-14
[2]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[3]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[4]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[5]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[6]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[7]MassBank Europe · Linked only · via PubChem · retrieved 2026-10-14
[8]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.

Similar structures

Tanimoto similarity on Morgan fingerprints (radius 2) with RDKit 2026.09, at least 45%.