Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Ethinylestradiol EP impurity K

Ethinylestradiol EP impurity K is listed in the pharmaceutical impurity collection under CAS 155683-61-7. Its represented structure has formula C21H26O2 and a calculated molecular weight of 310.44 g/mol.

2D chemical structure

O H H O H H H ( S ) ( S ) ( R ) ( S ) ( S )

Chemical identity

Catalog name
Ethinylestradiol EP impurity K
Common name
Ethinylestradiol EP impurity K
Chemical name
(8R,9S,13S,14S,17R)-17-ethynyl-4,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
CAS
155683-61-7
SMILES
C#C[C@]1(O)CC[C@H]2[C@@H]3CCc4c(ccc(O)c4C)[C@H]3CC[C@@]21C
InChI
InChI=1S/C21H26O2/c1-4-21(23)12-10-18-17-6-5-14-13(2)19(22)8-7-15(14)16(17)9-11-20(18,21)3/h1,7-8,16-18,22-23H,5-6,9-12H2,2-3H3/t16-,17-,18+,20+,21+/m1/s1
InChIKey
GJUXDWYIPYRJJU-SACAXFFCSA-N
Associated API
Ethinylestradiol

Record ID: Aba74f8befb96

Computed properties

C21H26O2 Molecular formula
310.437 g/molMolecular weight
310.1933 DaMonoisotopic exact mass
40.46 ŲTopological polar surface area
3.921 Calculated LogP (Wildman–Crippen)
91.2436 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
2 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD.

Molecular descriptor profile

Descriptor radar

Mol. weight LogP TPSA HBA HBD Rotatable 25 50 75 100

Structural feature counts

0 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 6 12 18 24 Number of atoms

Radar scale: 0–100 percentile within 25,771 distinct represented structures in this release, using the midpoint rank for ties. Larger values indicate a higher descriptor rank, not greater safety or toxicity. Element counts include hydrogen and combine isotopes under each element.

Radar values and percentile reference
DescriptorValuePercentile
Molecular weight310.43747.26
Calculated LogP (Wildman–Crippen)3.92177.38
Topological polar surface area40.4622.14
Hydrogen-bond acceptors215.92
Hydrogen-bond donors264.87
Rotatable bonds (strict)03.45

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC21H26O2dimensionless
Molecular weight310.437g/mol
Monoisotopic exact mass310.1933Da
Topological polar surface area40.46Ų
Calculated LogP (Wildman–Crippen)3.921dimensionless
Molar refractivity (Wildman–Crippen)91.2436cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors2count
Rotatable bonds (strict)0count
Heavy atoms23count
Heteroatoms2count
Rings4count
Aromatic rings1count
Aliphatic rings3count
Saturated rings2count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles3count
Fraction of sp³ carbon atoms0.619fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters5count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area138.4757Ų
Valence electrons122count
Radical electrons0count
Bertz complexity700.5285index
Balaban J1.7421index

Ring categories overlap and should not be summed. No toxicity result, PDE, HBEL or acceptable intake is inferred from these descriptors.

Toxicological services and resources for Ethinylestradiol EP impurity K

Qualification and safety assessment of Ethinylestradiol EP impurity K

Explore toxicological qualification of Ethinylestradiol EP impurity K and ICH M7 mutagenic impurity assessment of Ethinylestradiol EP impurity K for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ethinylestradiol EP impurity K and acceptable intake and limit justification for Ethinylestradiol EP impurity K. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

Other catalogue designations with the same represented structure

These are separate catalogue entries; shared structure does not establish interchangeable pharmacopoeial designations.

Identity sources and calculation method

Identifiers originate from the source catalogues and available public identity records. InChI and InChIKey on this page are generated from the displayed SMILES. RDKit validation checks the molecular representation; it does not independently verify every catalogue assignment.

Discuss an assessment for Ethinylestradiol EP impurity K

Explore Altox services and software through the Altox Pharma-Hub.