Catechin (C15H14O6): structure, properties and hazards

Names and identifiers

IUPAC name: (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol
Synonyms: catechol-type flavonoid, green tea, (+)-Epicatechin
+ 38 more
ent-Epicatechin, DEXEPICATECHIN, (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-chromene-3,5,7-triol, Epicatechin, (+)-, LD6B6TT8Q5, (2S,3S)-2-(3,4-dihydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-3,5,7-triol, CHEBI:76125, DTXSID401316979, RefChem:67354, DTXCID801746801, d-Epicatechin, (+)-epicatechol, (2S,3S)-2-(3,4-dihydroxyphenyl)chroman-3,5,7-triol, CHEMBL129482, (2S,3S)-3,3',4',5,7-pentahydroxyflavan, cis-2-(3,4-Dihydroxyphenyl)chroman-3,5,7-triol, (2S,3S)-2-(3,4-dihydroxyphenyl)chromane-3,5,7-triol, 2H-1-Benzopyran-3,5,7-triol, 2-(3,4-dihydroxyphenyl)-3,4-dihydro-, (2S-cis)-, (epi)catechin, Catechin C, (-) epicatechine, (2S,3S)-epicatechin, EPICATECHIN, D-, UNII-LD6B6TT8Q5, DEXEPICATECHIN [INN], SCHEMBL862089, (2S,3S)-(+)-Epicatechin, orb1296867, SCHEMBL29411294, HY-N0001A, PFTAWBLQPZVEMU-ZFWWWQNUSA-N, BDBM50135167, TN7104, (+)-cis-3,3',4',5,7-Pentahydroxyflavan, CS-0204063, C09728, (2S,3S)-3',4',5,7-tetrahydroxyflavan-3-ol, 99182E3E-BCCB-48BB-89BF-7DDC933D48FF
Molecular formula: C₁₅H₁₄O₆
Empirical formula: C₁₅H₁₄O₆
Molecular weight: 290.27 g/mol
Exact mass: 290.07904
CAS number: 154-23-4
PubChem CID: 182232
Canonical SMILES: C1C(C(OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
Isomeric SMILES: C1[C@@H]([C@@H](OC2=CC(=CC(=C21)O)O)C3=CC(=C(C=C3)O)O)O
InChI: InChI=1S/C15H14O6/c16-8-4-11(18)9-6-13(20)15(21-14(9)5-8)7-1-2-10(17)12(19)3-7/h1-5,13,15-20H,6H2/t13-,15-/m0/s1
InChIKey: PFTAWBLQPZVEMU-ZFWWWQNUSA-N
Molfile

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

Calculated

Heavy atoms: 21
Rings: 3
Aromatic rings: 2
Fraction sp³ carbons (Fsp3): 0.2
H-bond donors: 5
H-bond acceptors: 6
Rotatable bonds: 1
TPSA (Å²): 110.4 computed here · PubChem 110
Formal charge: 0
XLogP3: 0.4 PubChem
Complexity: 364 PubChem
Stereocenters: 2 definedCIP: C8: S · C10: 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

C62.07%
H4.86%
O33.07%

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: 1.55 Crippen (Wildman and Crippen 1999)
log S (water solubility): -2.97 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.34 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 290.27
log P ≤ 5 (Crippen): 1.55
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

No GHS hazard classification was found in the sources.

Safety data sheets on the supplier’s page: InvivoChem, BLD Pharm, Pi 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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[2]Human Metabolome Database (HMDB) · 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
·Calculated values: computed by Athanor with RDKit 2026.09 from the structure.
·Literature on PubChem

Data last updated 2026-10-14.