Athanor by arbastro
download
Library

Resveratrol

Athanor · official

C14H12O3 · 228.24 g/mol

IUPAC name: 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol

Also called red wine polyphenol, stilbenoid

Natural products
Open in Athanor
The structure of Resveratrol
Drawn from its SMILES with RDKit
CorrosiveHarmful or irritantDangerCauses skin irritation · Causes serious eye damage · Causes serious eye irritation · May cause respiratory irritation

Names and identifiers

IUPAC name
5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol
Synonyms
red wine polyphenol, stilbenoid, trans-resveratrol
+ 37 more

3,4',5-Trihydroxystilbene, (E)-resveratrol, Resvida, 3,4',5-Stilbenetriol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol, 3,4',5-Trihydroxy-trans-stilbene, Biofort, Cuspidatin, 5-[(1E)-2-(4-Hydroxyphenyl)ethenyl]-1,3-benzenediol, Jotrol, SRT-501, (E)-5-(p-Hydroxystyryl)resorcinol, Resveratrol p 5, SRT501, Melinjo resveratrol 20, DTXSID4031980, Srt 501m, 5-[(E)-2-(4-hydroxyphenyl)vinyl]benzene-1,3-diol, NSC-327430, Q369O8926L, CHEBI:27881, CHEBI:45713, Ca 1201, BIA 6-512, BIA-6-512, NSC327430, (E)-5-(2-(4-hydroxyphenyl)ethenyl)-1,3-benzenediol, 5-((1E)-2-(4-Hydroxyphenyl)ethenyl)-1,3-benzenediol, Cis resveratrol, DTXCID2011980, 5-[(1E)-2-(4-hydroxyphenyl)ethenyl]benzene-1,3-diol, 5-((E)-2-(4-HYDROXYPHENYL)-ETHENYL) BENZENE-1,3 DIOL, 5-((E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol, 5-((E)-2-(4-hydroxyphenyl)vinyl)benzene-1,3-diol, 5-((1E)-2-(4-hydroxyphenyl)ethenyl)benzene-1,3-diol, 1,3-Benzenediol, 5-((E)-2-(4-hydroxyphenyl)ethenyl)-, 1,3-Benzenediol, 5-[(E)-2-(4-hydroxyphenyl)ethenyl]-

Molecular formula
C14H12O3
Empirical formula
C14H12O3
Molecular weight
228.24 g/mol
Exact mass
228.07864
CAS number
501-36-0
PubChem CID
445154
Canonical SMILES
C1=CC(=CC=C1C=CC2=CC(=CC(=C2)O)O)O
Isomeric SMILES
C1=CC(=CC=C1/C=C/C2=CC(=CC(=C2)O)O)O
InChI
InChI=1S/C14H12O3/c15-12-5-3-10(4-6-12)1-2-11-7-13(16)9-14(17)8-11/h1-9,15-17H/b2-1+
InChIKey
LUKBXSAWLPMMSZ-OWOJBTEDSA-N
Molfile

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

Physical properties

TemperaturePressureDensity
Melting point
MP: 261 °C (decomposes)[1]
Solubility in water
In water, 3 mg/100 mL[1]
2 values

From Hazardous Substances Data Bank (HSDB), the most authoritative source here.

ValueAs writtenSource
–shownIn water, 3 mg/100 mL[1] Hazardous Substances Data Bank (HSDB)cites Amri A et al; J Controlled Release 158: 182-193 (2012
–Soluble in organic solvents such as ethanol, DMSO and dimethyl formamide at approximately 65 mg/mL; solubility in PBS (phosphate buffered saline) at pH 7.2 is approximately 100 ug/mL[1] Hazardous Substances Data Bank (HSDB)cites Cayman Chemical; Product Information trans-Resveratrol (CAS 510-36-0). Available from, as of Feb 11, 2014: https://www.caymanchem.com/pdfs/70675.pdf
log P
log Kow = 3.10[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
17
Rings
2
Aromatic rings
2
Fraction sp³ carbons (Fsp3)
0
H-bond donors
3
H-bond acceptors
3
Rotatable bonds
2
TPSA (Ų)
60.7
Formal charge
0
XLogP3
3.1 PubChem
Complexity
246 PubChem
Stereocenters
None
Double-bond geometry
C6=C7: E
Point group
C1 of one 3D conformer with its hydrogens, by Athanor’s engine (as in the app)

Elemental analysis

  • C73.67%
  • H5.30%
  • O21.03%

Isotope pattern

100%228.07915%229.0821.7%230.084231.087

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
2.97 Crippen (Wildman and Crippen 1999)
log S (water solubility)
-3.52 ESOL (Delaney 2004), log mol/L
Synthetic accessibility
2.11 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

  • Molecular weight ≤ 500: 228.25
  • log P ≤ 5 (Crippen): 2.97
  • H-bond donors ≤ 5: 3
  • H-bond acceptors ≤ 10: 3

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

Danger

Most widely reported: 160 company reports to ECHA. Source [2].

  • Corrosive
  • Harmful or irritant
  • H315Causes skin irritation (13.8% of reports)
  • H318Causes serious eye damage (10% of reports)
  • H319Causes serious eye irritation (88.8% of reports)
  • H335May cause respiratory irritation (11.2% of reports)

Precautionary statements: P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, 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 0.6% (1 of 160) of reports.
  • [2] European Chemicals Agency (ECHA) · 160 reports · DangerH315, H318, H319, H335

Safety data sheets on the supplier’s page: Aladdin Scientific, MuseChem, INTERBIOSCREEN.

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · 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]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
  5. [5]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
  6. [6]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
  7. [7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
  8. [8]MassBank Europe · 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.