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Pharmaceutical impurity

Miconazole Related Compound C

Miconazole Related Compound C is listed in the pharmaceutical impurity collection under CAS 67358-54-7. Its represented structure has formula C15H13Cl4NO and a calculated molecular weight of 365.09 g/mol.

2D chemical structure

H 2 N O C l C l C l C l

Chemical identity

Catalog name
Miconazole Related Compound C
Common name
Miconazole Related Compound C
Chemical name
2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]ethanamine
CAS
67358-54-7
SMILES
NCC(OCc1ccc(Cl)cc1Cl)c1ccc(Cl)cc1Cl
InChI
InChI=1S/C15H13Cl4NO/c16-10-2-1-9(13(18)5-10)8-21-15(7-20)12-4-3-11(17)6-14(12)19/h1-6,15H,7-8,20H2
InChIKey
UPHHLPHPPMXDGG-UHFFFAOYSA-N
Associated API
miconazole | Miconazole

Record ID: A383731218491

Computed properties

C15H13Cl4NO Molecular formula
365.087 g/molMolecular weight
362.9751 DaMonoisotopic exact mass
35.25 ŲTopological polar surface area
5.5168 Calculated LogP (Wildman–Crippen)
89.5084 cm³/molMolar refractivity (Wildman–Crippen)
2 countHydrogen-bond acceptors
1 countHydrogen-bond donors

Descriptors are calculated from the displayed SMILES. Calculated LogP is not a measured partition coefficient or a pH-specific LogD. 1 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 2 4 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H N O 0 4 8 12 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 weight365.08761.45
Calculated LogP (Wildman–Crippen)5.516892.64
Topological polar surface area35.2516.90
Hydrogen-bond acceptors215.92
Hydrogen-bond donors138.08
Rotatable bonds (strict)560.59

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC15H13Cl4NOdimensionless
Molecular weight365.087g/mol
Monoisotopic exact mass362.9751Da
Topological polar surface area35.25Ų
Calculated LogP (Wildman–Crippen)5.5168dimensionless
Molar refractivity (Wildman–Crippen)89.5084cm³/mol
Hydrogen-bond acceptors2count
Hydrogen-bond donors1count
Rotatable bonds (strict)5count
Heavy atoms21count
Heteroatoms6count
Rings2count
Aromatic rings2count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles2count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.2fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters1count
Unspecified atom stereocenters1count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area143.2498Ų
Valence electrons112count
Radical electrons0count
Bertz complexity633.0658index
Balaban J2.1201index

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 Miconazole Related Compound C

Qualification and safety assessment of Miconazole Related Compound C

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

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

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