DHA
Athanor · official
C22H32O2 · 328.5 g/mol
IUPAC name: (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
Also called docosahexaenoic acid, C22:6, omega-3, fish oil
Names and identifiers
- IUPAC name
- (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid
- Synonyms
- docosahexaenoic acid, C22:6, omega-3
+ 39 more
fish oil, Doconexent, Doconexento, Doconexentum, Doxonexent, AquaGrow Advantage, Martek DHA HM, Ropufa 60, Monolife 50, CCRIS 7670, UNII-ZAD9OKH9JC, ZAD9OKH9JC, Doconexentum [INN-Latin], Doconexento [INN-Spanish], C22:6 (n-3), 22:6 n-3, CHEBI:28125, Doconexentum (INN-Latin), Doconexento (INN-Spanish), Complete Natal DHA, WesNatal DHA Complete, RefChem:34997, OBTREX DHA Combo Pack, Obstetrix DHA Combo Pack, Select-OB Plus DHAPrenatal Supplement Plus DHA, Vitafol-OB Plus DHAPrenatal Supplement Plus DHA, 22:6, CHEBI:36005, Docosahexaenoic Acid, DTXSID401018161, RefChem:5773, Retriacyl (proposed trade name), Cervonic acid, cis-4,7,10,13,16,19-Docosahexaenoic acid, (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoic acid, Docosahexaenoate, all-cis-DHA, all-cis-4,7,10,13,16,19-Docosahexaenoic acid, all-Z-Docosahexaenoic acid
- Molecular formula
- C22H32O2
- Empirical formula
- C11H16O
- Molecular weight
- 328.5 g/mol
- Exact mass
- 328.24023
- CAS number
- 6217-54-5
- PubChem CID
- 445580
- Canonical SMILES
- CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)O
- Isomeric SMILES
- CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)O
- InChI
- InChI=1S/C22H32O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22(23)24/h3-4,6-7,9-10,12-13,15-16,18-19H,2,5,8,11,14,17,20-21H2,1H3,(H,23,24)/b4-3-,7-6-,10-9-,13-12-,16-15-,19-18-
- InChIKey
- MBMBGCFOFBJSGT-KUBAVDMBSA-N
- Molfile
Names, InChI and the identifiers from PubChem, retrieved 2026-10-14.
Calculated
- Heavy atoms
- 24
- Rings
- 0
- Aromatic rings
- 0
- Fraction sp³ carbons (Fsp3)
- 0.41
- H-bond donors
- 1
- H-bond acceptors
- 1 computed here · PubChem 2
- Rotatable bonds
- 14
- TPSA (Ų)
- 37.3
- Formal charge
- 0
- XLogP3
- 6.2 PubChem
- Complexity
- 462 PubChem
- Stereocenters
- None
- Double-bond geometry
- C3=C4: Z · C6=C7: Z · C9=C10: Z · C12=C13: Z · C15=C16: Z · C18=C19: Z
- Point group
- C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)
Elemental analysis
- C80.44%
- H9.82%
- O9.74%
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
- 6.55 Crippen (Wildman and Crippen 1999)
- log S (water solubility)
- -5.08 ESOL (Delaney 2004), log mol/L
- Synthetic accessibility
- 3.2 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)
Drug-likeness: Lipinski’s rule of five
- Molecular weight ≤ 500: 328.5
- log P ≤ 5 (Crippen): 6.55
- H-bond donors ≤ 5: 1
- H-bond acceptors ≤ 10: 1
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 98.2% (56 of 57) of all reports.[1]
Safety data sheets on the supplier’s page: Chem-Space.com Database, Allbio Pharm Co., Ltd, LKT Laboratories, Inc. .
Always read the supplier’s safety data sheet before working with it.
Spectra
- 1H NMRSpectraBase
- 13C NMRSpectraBase
- GC-MSHuman Metabolome Database (HMDB) (GC-MS) · MassBank of North America (MoNA) (GC-MS) · NIST Mass Spectrometry Data Center · SpectraBase (GC/MS)
- MS-MSHuman Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Negative) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive) · Human Metabolome Database (HMDB) (Positive)
- LC-MSMassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (Agilent 6560 QTOF · LC-ESI-QTOF · NEGATIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE) · MassBank Europe (maXis plus UHR-ToF-MS, Bruker Daltonics · LC-ESI-QTOF · POSITIVE)
- Other MSMassBank of North America (MoNA) (Orbitrap · positive) · MassBank of North America (MoNA) (Orbitrap · positive) · MassBank of North America (MoNA) (Orbitrap · negative)
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]Human Metabolome Database (HMDB) · 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
- [6]MassBank Europe · 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.