Pharmaceutical impurity

Anagrelide impurity 10

Anagrelide impurity 10 is listed in the pharmaceutical impurity collection under CAS 17700-09-3. Its represented structure has formula C6H2Cl3NO2 and a calculated molecular weight of 226.45 g/mol.

2D chemical structure

Chemical identity

Catalog name: Anagrelide impurity 10
Common name: Anagrelide impurity 10
Chemical name: 1,2,3-trichloro-4-nitrobenzene
CAS: 17700-09-3
SMILES: O=[N+]([O-])c1ccc(Cl)c(Cl)c1Cl
InChI: InChI=1S/C6H2Cl3NO2/c7-3-1-2-4(10(11)12)6(9)5(3)8/h1-2H
InChIKey: BGKIECJVXXHLDP-UHFFFAOYSA-N
Associated API: Anagrelide

Record ID: Aeee62f131261

Computed properties

C6H2Cl3NO2 Molecular formula

226.446 g/molMolecular weight

224.9151 DaMonoisotopic exact mass

43.14 Å²Topological polar surface area

3.555 Calculated LogP (Wildman–Crippen)

48.1264 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	226.446	24.32
Calculated LogP (Wildman–Crippen)	3.555	71.73
Topological polar surface area	43.14	24.77
Hydrogen-bond acceptors	2	15.92
Hydrogen-bond donors	0	11.28
Rotatable bonds (strict)	1	12.12

Complete molecular descriptors

Property	Calculated value	Unit / type
Molecular formula	C6H2Cl3NO2	dimensionless
Molecular weight	226.446	g/mol
Monoisotopic exact mass	224.9151	Da
Topological polar surface area	43.14	Å²
Calculated LogP (Wildman–Crippen)	3.555	dimensionless
Molar refractivity (Wildman–Crippen)	48.1264	cm³/mol
Hydrogen-bond acceptors	2	count
Hydrogen-bond donors	0	count
Rotatable bonds (strict)	1	count
Heavy atoms	12	count
Heteroatoms	6	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	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	82.9942	Å²
Valence electrons	64	count
Radical electrons	0	count
Bertz complexity	339.8102	index
Balaban J	3.3612	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 Anagrelide impurity 10

Qualification and safety assessment of Anagrelide impurity 10

Explore toxicological qualification of Anagrelide impurity 10 and ICH M7 mutagenic impurity assessment of Anagrelide impurity 10 for evaluation of this impurity in its pharmaceutical context.

Where data gaps need to be addressed, resources include read-across assessment for Anagrelide impurity 10 and acceptable intake and limit justification for Anagrelide impurity 10. 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.

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