Pharmaceutical impurity

Ixazomib Impurity 21

Ixazomib Impurity 21 is listed in the pharmaceutical impurity collection under CAS 54730-36-8. Its represented structure has formula C7H3Cl5 and a calculated molecular weight of 264.37 g/mol.

2D chemical structure

Chemical identity

Catalog name: Ixazomib Impurity 21
Common name: Ixazomib Impurity 21
Chemical name: 1,3-dichloro-2-(trichloromethyl)benzene
CAS: 54730-36-8
SMILES: Clc1cccc(Cl)c1C(Cl)(Cl)Cl
InChI: InChI=1S/C7H3Cl5/c8-4-2-1-3-5(9)6(4)7(10,11)12/h1-3H
InChIKey: NFICEVMIQXDAEP-UHFFFAOYSA-N
Associated API: Ixazomib

Record ID: A991535c9edd1

Computed properties

C7H3Cl5 Molecular formula

264.366 g/molMolecular weight

261.8677 DaMonoisotopic exact mass

0 Å²Topological polar surface area

4.8201 Calculated LogP (Wildman–Crippen)

55.699 cm³/molMolar refractivity (Wildman–Crippen)

0 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	264.366	33.78
Calculated LogP (Wildman–Crippen)	4.8201	88.01
Topological polar surface area	0	0.50
Hydrogen-bond acceptors	0	0.47
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	0	3.45

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C7H3Cl5	dimensionless
Molecular weight	264.366	g/mol
Monoisotopic exact mass	261.8677	Da
Topological polar surface area	0	Å²
Calculated LogP (Wildman–Crippen)	4.8201	dimensionless
Molar refractivity (Wildman–Crippen)	55.699	cm³/mol
Hydrogen-bond acceptors	0	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	0	count
Heavy atoms	12	count
Heteroatoms	5	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	0.1429	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	95.3127	Å²
Valence electrons	66	count
Radical electrons	0	count
Bertz complexity	268.0885	index
Balaban J	3.3144	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 Ixazomib Impurity 21

Qualification and safety assessment of Ixazomib Impurity 21

Explore toxicological qualification of Ixazomib Impurity 21 and ICH M7 mutagenic impurity assessment of Ixazomib Impurity 21 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Ixazomib Impurity 21 and acceptable intake and limit justification for Ixazomib Impurity 21. 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 Ixazomib Impurity 21

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