Pharmaceutical impurity

Ixaconazole Impurity31

Ixaconazole Impurity31 is listed in the pharmaceutical impurity collection under CAS 40805-50-3. Its represented structure has formula C9H6ClNO and a calculated molecular weight of 179.61 g/mol.

2D chemical structure

Chemical identity

Catalog name: Ixaconazole Impurity31
Common name: Ixaconazole Impurity31
Chemical name: 4-(2-chloroacetyl)benzonitrile
CAS: 40805-50-3
SMILES: N#Cc1ccc(C(=O)CCl)cc1
InChI: InChI=1S/C9H6ClNO/c10-5-9(12)8-3-1-7(6-11)2-4-8/h1-4H,5H2
InChIKey: LDHNCFIXYHXVDN-UHFFFAOYSA-N
Associated API: Ixaconazole

Record ID: A697c5ca58ac1

Computed properties

C9H6ClNO Molecular formula

179.606 g/molMolecular weight

179.0138 DaMonoisotopic exact mass

40.86 Å²Topological polar surface area

1.9798 Calculated LogP (Wildman–Crippen)

46.2075 cm³/molMolar refractivity (Wildman–Crippen)

2 countHydrogen-bond acceptors

0 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

Structural feature counts

Element composition

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

Descriptor	Value	Percentile
Molecular weight	179.606	12.36
Calculated LogP (Wildman–Crippen)	1.9798	42.28
Topological polar surface area	40.86	22.92
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	2	24.16

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C9H6ClNO	dimensionless
Molecular weight	179.606	g/mol
Monoisotopic exact mass	179.0138	Da
Topological polar surface area	40.86	Å²
Calculated LogP (Wildman–Crippen)	1.9798	dimensionless
Molar refractivity (Wildman–Crippen)	46.2075	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	2	count
Heavy atoms	12	count
Heteroatoms	3	count
Rings	1	count
Aromatic rings	1	count
Aliphatic rings	0	count
Saturated rings	0	count
Aromatic heterocycles	0	count
Aliphatic heterocycles	0	count
Saturated heterocycles	0	count
Aromatic carbocycles	1	count
Aliphatic carbocycles	0	count
Fraction of sp³ carbon atoms	0.1111	fraction
Formal charge	0	e
Disconnected components	1	count
Isotopically specified atoms	0	count
Potential atom stereocenters	0	count
Unspecified atom stereocenters	0	count
Spiro atoms	0	count
Bridgehead atoms	0	count
Labute approximate surface area	75.3836	Å²
Valence electrons	60	count
Radical electrons	0	count
Bertz complexity	323.3769	index
Balaban J	2.938	index

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 Ixaconazole Impurity31

Qualification and safety assessment of Ixaconazole Impurity31

Explore toxicological qualification of Ixaconazole Impurity31 and ICH M7 mutagenic impurity assessment of Ixaconazole Impurity31 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ixaconazole Impurity31 and acceptable intake and limit justification for Ixaconazole Impurity31. The relevant approach depends on the available evidence, exposure and duration of use.

Related Altox services and technical resources

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 Ixaconazole Impurity31

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