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Pharmaceutical impurity

Fluorometholone Related Compound A

Fluorometholone Related Compound A is listed in the pharmaceutical impurity collection under CAS 6870-94-6. Its represented structure has formula C22H30O4 and a calculated molecular weight of 358.48 g/mol.

2D chemical structure

O O H O O H

Chemical identity

Catalog name
Fluorometholone Related Compound A
Common name
Fluorometholone Related Compound A
Chemical name
Not available
CAS
6870-94-6
SMILES
CC(=O)C1(O)CCC2C3CC(C)C4=CC(=O)C=CC4(C)C3C(O)CC21C
InChI
InChI=1S/C22H30O4/c1-12-9-15-16-6-8-22(26,13(2)23)21(16,4)11-18(25)19(15)20(3)7-5-14(24)10-17(12)20/h5,7,10,12,15-16,18-19,25-26H,6,8-9,11H2,1-4H3
InChIKey
UWMKPWKZGHRUQC-UHFFFAOYSA-N
Associated API
fluorometholone | Fluorometholone

Record ID: Aeb0b8cd447e3

Computed properties

C22H30O4 Molecular formula
358.478 g/molMolecular weight
358.2144 DaMonoisotopic exact mass
74.6 ŲTopological polar surface area
2.8312 Calculated LogP (Wildman–Crippen)
98.1836 cm³/molMolar refractivity (Wildman–Crippen)
4 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. 8 potential atom stereocenters have unspecified configuration.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 3 6 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C H O 0 8 16 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 weight358.47860.19
Calculated LogP (Wildman–Crippen)2.831258.44
Topological polar surface area74.653.59
Hydrogen-bond acceptors450.68
Hydrogen-bond donors264.87
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC22H30O4dimensionless
Molecular weight358.478g/mol
Monoisotopic exact mass358.2144Da
Topological polar surface area74.6Ų
Calculated LogP (Wildman–Crippen)2.8312dimensionless
Molar refractivity (Wildman–Crippen)98.1836cm³/mol
Hydrogen-bond acceptors4count
Hydrogen-bond donors2count
Rotatable bonds (strict)1count
Heavy atoms26count
Heteroatoms4count
Rings4count
Aromatic rings0count
Aliphatic rings4count
Saturated rings3count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles0count
Aliphatic carbocycles4count
Fraction of sp³ carbon atoms0.7273fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters8count
Unspecified atom stereocenters8count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area154.912Ų
Valence electrons142count
Radical electrons0count
Bertz complexity736.4243index
Balaban J1.7988index

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 Fluorometholone Related Compound A

Qualification and safety assessment of Fluorometholone Related Compound A

Explore toxicological qualification of Fluorometholone Related Compound A and ICH M7 mutagenic impurity assessment of Fluorometholone Related Compound A for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Fluorometholone Related Compound A and acceptable intake and limit justification for Fluorometholone Related Compound A. 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 Fluorometholone Related Compound A

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