Androstenedione (C19H26O2): structure, properties and hazards

Names and identifiers

IUPAC name: (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
Synonyms: andro, 4-androstene-3,17-dione, A4
+ 38 more
Androst-4-ene-3,17-dione, 4-Androstene-3,17-dione, 4-Androstenedione, Androtex, delta-4-Androstenedione, 3,17-Dioxoandrost-4-ene, SKF 2170, delta-4-Androsten-3,17-dione, DTXSID8024523, NSC 9563, delta(sup 4)-Androstene-3,17-dione, NSC-9563, (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-3,17-dione, CHEBI:16422, DELTA4-Androstene-3,17-dione, NSC9563, 409J2J96VR, DTXCID204523, delta 4 Androstenedione, 4 Androstene 3,17 dione, (8R,9S,10R,13S,14S)-10,13-dimethyl-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta(a)phenanthrene-3,17-dione, RefChem:388799, Therapeutic Androstenedione, (1S,2R,10R,11S,15S)-2,15-dimethyltetracyclo(8.7.0.02,7.011,15)heptadec-6-ene-5,14-dione, 200-554-5, Andro, Androstendione, Fecundin, 4-ANDROSTENE-3-17-DIONE, Androstenedione [JAN], delta-(sup4)-Androsten-3,17-dione, 17-Ketotestosterone, 4-Androsten-3,17-dione, MLS000028510, .DELTA.4-Androstene-3,17-dione, Androstenedione (JAN), NCGC00023902-06, SMR000058281
Molecular formula: C₁₉H₂₆O₂
Empirical formula: C₁₉H₂₆O₂
Molecular weight: 286.4 g/mol
Exact mass: 286.19328
CAS number: 63-05-8
PubChem CID: 6128
Canonical SMILES: CC12CCC(=O)C=C1CCC3C2CCC4(C3CCC4=O)C
Isomeric SMILES: C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C
InChI: InChI=1S/C19H26O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,14-16H,3-10H2,1-2H3/t14-,15-,16-,18-,19-/m0/s1
InChIKey: AEMFNILZOJDQLW-QAGGRKNESA-N
Molfile

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

Physical properties

TemperaturePressureDensity

Melting point: Melting point: 172 °C, OECD Guideline 102 (Melting point / Melting Range)[1]
Boiling point: Reported, but no value passed the checks.
The value and why
Decomposes at 200 °C before boiling (could not be read; source [1])
Density: 1.18 g/cu cm at 20 °C (GLP compliance study)[1]
Solubility in water: In water, 57.3 mg/L at 25 °C, pH 7.3; 40 mg/L at 37 °C, pH 7.4[1]
2 values
From Hazardous Substances Data Bank (HSDB), the most authoritative source here.
Value As written Source
–shown In water, 57.3 mg/L at 25 °C, pH 7.3; 40 mg/L at 37 °C, pH 7.4 [1] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1204
– In water, 66 mg/L at 20 °C, pH 6.5 (EU Method A.6, Water Solubility, flask method) [1] Hazardous Substances Data Bank (HSDB)cites ECHA; Search for Chemicals. Androst-4-ene-3,17-dione (63-05-8) Registered Substances Dossier. European Chemical Agency. Available from, as of April 14, 2017: https://echa.europa.eu/
log P: log Kow = 2.75[1]
pKa: Reported, but no value passed the checks.
The value and why
Considered a neutral molecule in the pH range 2-10 (could not be read; source [1])
Vapor pressure: 7.35 × 10⁻⁹ mmHg at 20 °C (extrapolated from effusion method measurements between 75-110 °C)[1]

Value	As written	Source
–shown	In water, 57.3 mg/L at 25 °C, pH 7.3; 40 mg/L at 37 °C, pH 7.4	[1] Hazardous Substances Data Bank (HSDB)cites Yalkowsky, S.H., He, Yan, Jain, P. Handbook of Aqueous Solubility Data Second Edition. CRC Press, Boca Raton, FL 2010, p. 1204
–	In water, 66 mg/L at 20 °C, pH 6.5 (EU Method A.6, Water Solubility, flask method)	[1] Hazardous Substances Data Bank (HSDB)cites ECHA; Search for Chemicals. Androst-4-ene-3,17-dione (63-05-8) Registered Substances Dossier. European Chemical Agency. Available from, as of April 14, 2017: https://echa.europa.eu/

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: 21
Rings: 4
Aromatic rings: 0
Fraction sp³ carbons (Fsp3): 0.79
H-bond donors: 0
H-bond acceptors: 2
Rotatable bonds: 0
TPSA (Å²): 34.1
Formal charge: 0
XLogP3: 2.7 PubChem
Complexity: 546 PubChem
Stereocenters: 5 definedCIP: C2: S · C5: S · C6: R · C15: R · 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

C79.68%
H9.15%
O11.17%

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: 4.09 Crippen (Wildman and Crippen 1999)
log S (water solubility): -4.19 ESOL (Delaney 2004), log mol/L
Synthetic accessibility: 3.81 SA score, 1 easy to 10 hard (Ertl and Schuffenhauer 2009)

Drug-likeness: Lipinski’s rule of five

Molecular weight ≤ 500: 286.42
log P ≤ 5 (Crippen): 4.09
H-bond donors ≤ 5: 0
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: 48 company reports to ECHA. Source [2].

Harmful or irritant
Health hazard

H302Harmful if swallowed (97.9% of reports)
H351Suspected of causing cancer (95.8% of reports)
H360May damage fertility or the unborn child (93.8% of reports)
H362May cause harm to breast-fed children (95.8% of reports)

Precautionary statements: P203, P260, P263, P264, P270, P280, P301+P317, P318, P330, P405, P501

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]Hazardous Substances Data Bank (HSDB) · Public domain (US NLM) · via PubChem · retrieved 2026-10-14
[2]European Chemicals Agency (ECHA) · ECHA legal notice: reuse with acknowledgement · via PubChem · retrieved 2026-10-14
[3]Human Metabolome Database (HMDB) · Linked only · via PubChem · retrieved 2026-10-14
[4]SpectraBase · Linked only · via PubChem · retrieved 2026-10-14
[5]MassBank of North America (MoNA) · CC BY 4.0 · 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
·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%.