Estrone

Athanor · official

C₁₈H₂₂O₂ · 270.4 g/mol

IUPAC name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

Also called E1, oestrone, folliculin

Hormones Lipids

Open in Athanor

Drawn from its SMILES with RDKit

DangerMay cause cancer · Suspected of causing cancer · May damage fertility or the unborn child · May damage fertility; May damage the unborn child · May cause harm to breast-fed children

Names and identifiers

IUPAC name: (8R,9S,13S,14S)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Synonyms: E1, oestrone, folliculin
+ 37 more
Theelin, estrovarin, Thelykinin, Kestrone, Ketohydroxyestrin, Estrugenone, Tokokin, Follicunodis, Disynformon, Glandubolin, Hiestrone, Oestroform, Oestroperos, Estron, Femidyn, Folipex, Folisan, Kolpon, Menagen, Oestrin, 1,3,5(10)-Estratrien-3-ol-17-one, Endofolliculina, Aquacrine, Crinovaryl, Cristallovar, Crystogen, Hormofollin, Hormovarine, Ketodestrin, Menformon, Oestronum, Ovifollin, Thelestrin, Wynestron, Destrone, Estrusol, Perlatan
Molecular formula: C₁₈H₂₂O₂
Empirical formula: C₉H₁₁O
Molecular weight: 270.4 g/mol
Exact mass: 270.16198
CAS number: 53-16-7
PubChem CID: 5870
Canonical SMILES: CC12CCC3C(C1CCC2=O)CCC4=C3C=CC(=C4)O
Isomeric SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C18H22O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16,19H,2,4,6-9H2,1H3/t14-,15-,16+,18+/m1/s1
InChIKey: DNXHEGUUPJUMQT-CBZIJGRNSA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Appearance: Small, white crystals, or white to creamy white, crystalline powder[2]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
– Solid white powder. [1] Occupational Safety and Health Administration (OSHA)
–shown Small, white crystals, or white to creamy white, crystalline powder [2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 512
Odor: Odorless[2]
Melting point: 254.0 °C (489.2 °F)[1]
Solubility in water: In double-distilled water, 12.42 mg/L[2]
log P: log Kow = 3.13[2]

Value	As written	Source
–	Solid white powder.	[1] Occupational Safety and Health Administration (OSHA)
–shown	Small, white crystals, or white to creamy white, crystalline powder	[2] Hazardous Substances Data Bank (HSDB)cites Lewis, R.J. Sr.; Hawley's Condensed Chemical Dictionary 15th Edition. John Wiley & Sons, Inc. New York, NY 2007., p. 512

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: 20
Rings: 4
Aromatic rings: 1
Fraction sp³ carbons (Fsp3): 0.61
H-bond donors: 1
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 37.3
Formal charge: 0
XLogP3: 3.1 PubChem
Complexity: 418 PubChem
Stereocenters: 4 definedCIP: C2: S · C5: S · C6: R · C16: 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

C79.96%
H8.20%
O11.83%

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: 3.82 Crippen (Wildman and Crippen 1999)
log S (water solubility): -4.14 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.47 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 270.37
log P ≤ 5 (Crippen): 3.82
H-bond donors ≤ 5: 1
H-bond acceptors ≤ 10: 2

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: 138 company reports to ECHA. Source [3].

Health hazard

H350May cause cancer (39.1% of reports)
H351Suspected of causing cancer (58% of reports)
H360May damage fertility or the unborn child (78.3% of reports)
H360FDMay damage fertility; May damage the unborn child (13% of reports)
H362May cause harm to breast-fed children (50% of reports)

Precautionary statements: P203, P260, P263, P264, P270, P280, P318, P405, P501

Storage

Store in the original package. Do not store above 25 °C.[2]
Store in tight, light-resistant container as defined in the usp-nf. This material should be handled and stored per label instructions to ensure product integrity.[2]

Safety data sheets on the supplier’s page: J&H Chemical Co.,ltd, Acmec Biochemical, BenchChem.

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]Occupational Safety and Health Administration (OSHA) · Public domain (US DOL) · 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]MassBank of North America (MoNA) · CC BY 4.0 · via PubChem · retrieved 2026-10-14
[7]NIST Mass Spectrometry Data Center · Linked only · via PubChem · retrieved 2026-10-14
[8]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.