Altox

Database / Pharmaceutical impurity

Pharmaceutical impurity

Miconazole impurity 1

Miconazole impurity 1 is listed in the pharmaceutical impurity collection under CAS 34145-05-6. Its represented structure has formula C7H6Cl2O and a calculated molecular weight of 177.03 g/mol.

2D chemical structure

H O C l C l

Chemical identity

Catalog name
Miconazole impurity 1
Common name
Miconazole impurity 1
Chemical name
(2,5-dichlorophenyl)methanol
CAS
34145-05-6
SMILES
OCc1cc(Cl)ccc1Cl
InChI
InChI=1S/C7H6Cl2O/c8-6-1-2-7(9)5(3-6)4-10/h1-3,10H,4H2
InChIKey
LCEIGNVIDJNUGF-UHFFFAOYSA-N
Associated API
Miconazole

Record ID: Aba0a40296c03

Computed properties

C7H6Cl2O Molecular formula
177.03 g/molMolecular weight
175.9796 DaMonoisotopic exact mass
20.23 ŲTopological polar surface area
2.4857 Calculated LogP (Wildman–Crippen)
42.3848 cm³/molMolar refractivity (Wildman–Crippen)
1 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.

Molecular descriptor profile

Descriptor radar

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

Structural feature counts

0 1 Count H-bond acceptors H-bond donors Rotatable bonds Rings Aromatic rings Stereo centers

Element composition

C Cl H O 0 2 4 6 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 weight177.0311.67
Calculated LogP (Wildman–Crippen)2.485751.90
Topological polar surface area20.236.60
Hydrogen-bond acceptors14.43
Hydrogen-bond donors138.08
Rotatable bonds (strict)112.12

Complete molecular descriptors

PropertyCalculated valueUnit / type
Molecular formulaC7H6Cl2Odimensionless
Molecular weight177.03g/mol
Monoisotopic exact mass175.9796Da
Topological polar surface area20.23Ų
Calculated LogP (Wildman–Crippen)2.4857dimensionless
Molar refractivity (Wildman–Crippen)42.3848cm³/mol
Hydrogen-bond acceptors1count
Hydrogen-bond donors1count
Rotatable bonds (strict)1count
Heavy atoms10count
Heteroatoms3count
Rings1count
Aromatic rings1count
Aliphatic rings0count
Saturated rings0count
Aromatic heterocycles0count
Aliphatic heterocycles0count
Saturated heterocycles0count
Aromatic carbocycles1count
Aliphatic carbocycles0count
Fraction of sp³ carbon atoms0.1429fraction
Formal charge0e
Disconnected components1count
Isotopically specified atoms0count
Potential atom stereocenters0count
Unspecified atom stereocenters0count
Spiro atoms0count
Bridgehead atoms0count
Labute approximate surface area69.1971Ų
Valence electrons54count
Radical electrons0count
Bertz complexity235.0478index
Balaban J3.0907index

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 impurity 1

Qualification and safety assessment of Miconazole impurity 1

Explore toxicological qualification of Miconazole impurity 1 and ICH M7 mutagenic impurity assessment of Miconazole impurity 1 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Miconazole impurity 1 and acceptable intake and limit justification for Miconazole impurity 1. 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 impurity 1

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